1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one

C21H31N3O2 — CID 70711022

IUPAC1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
SMILESCc1ccccc1N1CCCN(C(=O)CCN2CCCCCC2=O)CC1
InChIInChI=1S/C21H31N3O2/c1-18-8-4-5-9-19(18)22-13-7-14-24(17-16-22)21(26)11-15-23-12-6-2-3-10-20(23)25/h4-5,8-9H,2-3,6-7,10-17H2,1H3
InChIKeyXWKMAZNYTNHOQM-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.83
Rot. Bonds4

About 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one

1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one (PubChem CID 70711022) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
PubChem CID70711022
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
SMILESCc1ccccc1N1CCCN(C(=O)CCN2CCCCCC2=O)CC1
InChIInChI=1S/C21H31N3O2/c1-18-8-4-5-9-19(18)22-13-7-14-24(17-16-22)21(26)11-15-23-12-6-2-3-10-20(23)25/h4-5,8-9H,2-3,6-7,10-17H2,1H3
InChIKeyXWKMAZNYTNHOQM-UHFFFAOYSA-N
XLogP2.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
4-(2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboxamide
CID 18129548
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
3-(4-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112803742
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078
1-[3-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]piperidin-2-one
CID 137345408
5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 70705404
1-(azepan-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 109033505
1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 70746444
(1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 72876592
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]piperidin-2-one
CID 70755856

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one (CID 70711022) is 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one is Cc1ccccc1N1CCCN(C(=O)CCN2CCCCCC2=O)CC1.
What is the InChIKey of 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is XWKMAZNYTNHOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-18-8-4-5-9-19(18)22-13-7-14-24(17-16-22)21(26)11-15-23-12-6-2-3-10-20(23)25/h4-5,8-9H,2-3,6-7,10-17H2,1H3.
What are the key properties of 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one?
1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 70711022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).