2-[1-(N-phenylmethoxycarbonylcarbamimidoyl)piperidin-4-yl]ethyl methanesulfonate

HCID 140379084

Substructure search Find similar structures

Basic information

Standard SMILES: CS(=O)(=O)OCCC1CCN(C(=N)NC(=O)OCc2ccccc2)CC1
InChIKey: YUGXNPGZTFXNLX-UHFFFAOYSA-N
Molecular formula: C17H25N3O5S
Average molar mass: 383.5 g/mol

Names & identifiers

Preferred name: 2-[1-(N-phenylmethoxycarbonylcarbamimidoyl)piperidin-4-yl]ethyl methanesulfonate
IUPAC: 2-[1-(N-phenylmethoxycarbonylcarbamimidoyl)piperidin-4-yl]ethyl methanesulfonate

Names & synonyms

SCHEMBL9079582

Database identifiers

PubChem CID: 140379084

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 117 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 26
Formal charge: 0
Complexity: 561

Related reactions

7 records

New reaction record

HRID 860 reaction equation

HRID 860As reactantuspto-grants-1998_03

HRID 1450704 reaction equation

HRID 1450704As reactantuspto-grants-1997_02

HRID 1585485 reaction equation

HRID 1585485As reactantuspto-grants-1999_08

HRID 1610802 reaction equation

HRID 1610802As reactantuspto-grants-2006_01

HRID 1956790 reaction equation

HRID 1956790As reactantuspto-grants-1998_07

HRID 1957141 reaction equation

HRID 1957141As reactantuspto-grants-1998_07

HRID 2338478 reaction equation

HRID 2338478As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Linked notes

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