[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate

C27H36N2O5 — CID 20596159

IUPAC[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
SMILESCOCCCCNC(=O)OC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C27H36N2O5/c1-32-19-9-8-18-28-26(31)34-22-14-16-27(17-15-22,21-10-4-3-5-11-21)20-29-25(30)23-12-6-7-13-24(23)33-2/h3-7,10-13,22H,8-9,14-20H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyHJZBDVVVKLSTDU-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.46
Rot. Bonds11

About [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate

[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate (PubChem CID 20596159) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate.

Molecular Properties

Compound Name[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
PubChem CID20596159
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
SMILESCOCCCCNC(=O)OC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C27H36N2O5/c1-32-19-9-8-18-28-26(31)34-22-14-16-27(17-15-22,21-10-4-3-5-11-21)20-29-25(30)23-12-6-7-13-24(23)33-2/h3-7,10-13,22H,8-9,14-20H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyHJZBDVVVKLSTDU-UHFFFAOYSA-N
XLogP4.46
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate?
The IUPAC name of [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate (CID 20596159) is [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate.
What is the SMILES notation for [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate?
The canonical SMILES for [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate is COCCCCNC(=O)OC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.
What is the InChIKey of [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate?
The InChIKey is HJZBDVVVKLSTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-32-19-9-8-18-28-26(31)34-22-14-16-27(17-15-22,21-10-4-3-5-11-21)20-29-25(30)23-12-6-7-13-24(23)33-2/h3-7,10-13,22H,8-9,14-20H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate?
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate has a molecular weight of 468.59 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate is sourced from PubChem (CID 20596159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).