4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide

C22H29N3O2 — CID 55931486

IUPAC4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1OCCNC(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O2/c1-19-8-5-6-11-21(19)27-17-12-23-22(26)25-14-7-13-24(15-16-25)18-20-9-3-2-4-10-20/h2-6,8-11H,7,12-18H2,1H3,(H,23,26)
InChIKeyACDWGUVQPHKGKZ-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.29
Rot. Bonds6

About 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide

4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 55931486) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID55931486
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1OCCNC(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O2/c1-19-8-5-6-11-21(19)27-17-12-23-22(26)25-14-7-13-24(15-16-25)18-20-9-3-2-4-10-20/h2-6,8-11H,7,12-18H2,1H3,(H,23,26)
InChIKeyACDWGUVQPHKGKZ-UHFFFAOYSA-N
XLogP3.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112976510
N-[2-(2-methylphenoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 112969792
N-benzyl-4-[2-(2-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 110638269
4-benzyl-N-(3-phenoxypropyl)piperazine-1-carboxamide
CID 108883110
4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide
CID 55473586
N-[2-(2-chlorophenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112970539
N-[2-(2-methylphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 112969794
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide
CID 138807084
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
N-[2-(2-ethylphenoxy)ethyl]piperidine-1-carboxamide
CID 112971635

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide (CID 55931486) is 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide is Cc1ccccc1OCCNC(=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ACDWGUVQPHKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-19-8-5-6-11-21(19)27-17-12-23-22(26)25-14-7-13-24(15-16-25)18-20-9-3-2-4-10-20/h2-6,8-11H,7,12-18H2,1H3,(H,23,26).
What are the key properties of 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide?
4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55931486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).