[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate

C26H34N2O5 — CID 18009456

IUPAC[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate
SMILESCOCCCNC(=O)OC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C26H34N2O5/c1-31-18-8-17-27-25(30)33-21-13-15-26(16-14-21,20-9-4-3-5-10-20)19-28-24(29)22-11-6-7-12-23(22)32-2/h3-7,9-12,21H,8,13-19H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyATFDDXWUSRKCHJ-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.07
Rot. Bonds10

About [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate

[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate (PubChem CID 18009456) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Name[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate
PubChem CID18009456
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate
SMILESCOCCCNC(=O)OC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C26H34N2O5/c1-31-18-8-17-27-25(30)33-21-13-15-26(16-14-21,20-9-4-3-5-10-20)19-28-24(29)22-11-6-7-12-23(22)32-2/h3-7,9-12,21H,8,13-19H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyATFDDXWUSRKCHJ-UHFFFAOYSA-N
XLogP4.07
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.07
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-(3-methoxypropyl)carbamate?
The IUPAC name of [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate (CID 18009456) is [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate.
What is the SMILES notation for [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate?
The canonical SMILES for [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate is COCCCNC(=O)OC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.
What is the InChIKey of [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate?
The InChIKey is ATFDDXWUSRKCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-31-18-8-17-27-25(30)33-21-13-15-26(16-14-21,20-9-4-3-5-10-20)19-28-24(29)22-11-6-7-12-23(22)32-2/h3-7,9-12,21H,8,13-19H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of [4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate?
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(3-methoxypropyl)carbamate has a molecular weight of 454.57 g/mol, XLogP of 4.07, 10 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-(3-methoxypropyl)carbamate is sourced from PubChem (CID 18009456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).