1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone

C22H26N2O2 — CID 38463044

IUPAC1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-17-7-9-19(10-8-17)16-21(25)23-11-4-12-24(14-13-23)22(26)20-6-3-5-18(2)15-20/h3,5-10,15H,4,11-14,16H2,1-2H3
InChIKeyMJDHYBCWXSOTBN-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.22
Rot. Bonds3

About 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone

1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 38463044) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID38463044
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-17-7-9-19(10-8-17)16-21(25)23-11-4-12-24(14-13-23)22(26)20-6-3-5-18(2)15-20/h3,5-10,15H,4,11-14,16H2,1-2H3
InChIKeyMJDHYBCWXSOTBN-UHFFFAOYSA-N
XLogP3.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 78865874
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 110798963
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110804228
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365749
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035
2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110808116

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone (CID 38463044) is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is MJDHYBCWXSOTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17-7-9-19(10-8-17)16-21(25)23-11-4-12-24(14-13-23)22(26)20-6-3-5-18(2)15-20/h3,5-10,15H,4,11-14,16H2,1-2H3.
What are the key properties of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 350.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 38463044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).