1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one

C22H32N2O2 — CID 110797482

IUPAC1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C22H32N2O2/c1-18-7-5-8-19(17-18)11-12-21(25)23-13-6-14-24(16-15-23)22(26)20-9-3-2-4-10-20/h5,7-8,17,20H,2-4,6,9-16H2,1H3
InChIKeyZKMUZIKLMHEWGX-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.57
Rot. Bonds4

About 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one

1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one (PubChem CID 110797482) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one
PubChem CID110797482
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C22H32N2O2/c1-18-7-5-8-19(17-18)11-12-21(25)23-13-6-14-24(16-15-23)22(26)20-9-3-2-4-10-20/h5,7-8,17,20H,2-4,6,9-16H2,1H3
InChIKeyZKMUZIKLMHEWGX-UHFFFAOYSA-N
XLogP3.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylphenyl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 134000175
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110799442
N-cyclopentyl-4-[3-(3-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810944
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
3-(3-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 55564382
3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798897
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070
7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155528442
N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811784
1-(4-benzoylpiperidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 51329229

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one (CID 110797482) is 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one is Cc1cccc(CCC(=O)N2CCCN(C(=O)C3CCCCC3)CC2)c1.
What is the InChIKey of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one?
The InChIKey is ZKMUZIKLMHEWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-18-7-5-8-19(17-18)11-12-21(25)23-13-6-14-24(16-15-23)22(26)20-9-3-2-4-10-20/h5,7-8,17,20H,2-4,6,9-16H2,1H3.
What are the key properties of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one?
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 356.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 110797482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).