ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate

C32H38N4O4 — CID 58842525

IUPACethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\Cc1ccccc1)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C32H38N4O4/c1-3-40-31(38)36-30(33-22-24-12-6-4-7-13-24)35-26-18-20-32(21-19-26,25-14-8-5-9-15-25)23-34-29(37)27-16-10-11-17-28(27)39-2/h4-17,26H,3,18-23H2,1-2H3,(H,34,37)(H2,33,35,36,38)
InChIKeyDOXFJJXGFQNZEO-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.20
Rot. Bonds9

About ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate

ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate (PubChem CID 58842525) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate
PubChem CID58842525
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Nameethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\Cc1ccccc1)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C32H38N4O4/c1-3-40-31(38)36-30(33-22-24-12-6-4-7-13-24)35-26-18-20-32(21-19-26,25-14-8-5-9-15-25)23-34-29(37)27-16-10-11-17-28(27)39-2/h4-17,26H,3,18-23H2,1-2H3,(H,34,37)(H2,33,35,36,38)
InChIKeyDOXFJJXGFQNZEO-UHFFFAOYSA-N
XLogP5.20
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate (CID 58842525) is ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate is CCOC(=O)N/C(=N\Cc1ccccc1)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.
What is the InChIKey of ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate?
The InChIKey is DOXFJJXGFQNZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-3-40-31(38)36-30(33-22-24-12-6-4-7-13-24)35-26-18-20-32(21-19-26,25-14-8-5-9-15-25)23-34-29(37)27-16-10-11-17-28(27)39-2/h4-17,26H,3,18-23H2,1-2H3,(H,34,37)(H2,33,35,36,38).
What are the key properties of ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate?
ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate has a molecular weight of 542.68 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate is sourced from PubChem (CID 58842525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).