2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

C16H25N3O — CID 81356922

IUPAC2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN2CCCNCC2)cc1
InChIInChI=1S/C16H25N3O/c1-13-4-6-15(7-5-13)14(2)18-16(20)12-19-10-3-8-17-9-11-19/h4-7,14,17H,3,8-12H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyMIJWJFQBWOFAKO-AWEZNQCLSA-N
MW275.40 g/mol
LogP1.47
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide (PubChem CID 81356922) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
PubChem CID81356922
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN2CCCNCC2)cc1
InChIInChI=1S/C16H25N3O/c1-13-4-6-15(7-5-13)14(2)18-16(20)12-19-10-3-8-17-9-11-19/h4-7,14,17H,3,8-12H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyMIJWJFQBWOFAKO-AWEZNQCLSA-N
XLogP1.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide 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

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
2-(1,4-diazepan-1-yl)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 62839015
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
2-[4,7-bis[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 100946771
2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 11285246
2-(1,4-diazepan-1-yl)-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 81404554
N-[1-(2,5-dimethylphenyl)ethyl]-2-piperazin-1-ylacetamide
CID 60851256
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 94437235
2-[4,7-bis[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 100946770
N-[(1R)-1-(3-bromophenyl)ethyl]-2-piperazin-1-ylacetamide
CID 81376325
2-(1,4-diazepan-1-yl)-N-(3-methylbutan-2-yl)acetamide;hydrochloride
CID 119906862
2-(azocan-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8583647

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide (CID 81356922) is 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide is Cc1ccc([C@H](C)NC(=O)CN2CCCNCC2)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The InChIKey is MIJWJFQBWOFAKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-4-6-15(7-5-13)14(2)18-16(20)12-19-10-3-8-17-9-11-19/h4-7,14,17H,3,8-12H2,1-2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide has a molecular weight of 275.40 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 81356922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).