3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

C27H34N2O2 — CID 108544297

IUPAC3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H34N2O2/c30-26(17-12-22-8-3-1-4-9-22)28-18-7-19-29(21-20-28)27(31)25-15-13-24(14-16-25)23-10-5-2-6-11-23/h2,5-6,10-11,13-16,22H,1,3-4,7-9,12,17-21H2
InChIKeyZTXCDYZSEWVHIQ-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.39
Rot. Bonds5

About 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108544297) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108544297
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H34N2O2/c30-26(17-12-22-8-3-1-4-9-22)28-18-7-19-29(21-20-28)27(31)25-15-13-24(14-16-25)23-10-5-2-6-11-23/h2,5-6,10-11,13-16,22H,1,3-4,7-9,12,17-21H2
InChIKeyZTXCDYZSEWVHIQ-UHFFFAOYSA-N
XLogP5.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-4-phenylbenzamide
CID 108549480
1-[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 119285166
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547506
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
4-(3-cyclohexylpropanoyl)-1,4-diazepane-1-carboxylic acid
CID 67493280
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
1-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338210
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 134020932
3-(1-benzoylpiperidin-4-yl)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 91913389
3-(1-benzoylpiperidin-4-yl)-N-(cyclohexylmethyl)propanamide
CID 91913388

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 108544297) is 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCC1CCCCC1)N1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ZTXCDYZSEWVHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c30-26(17-12-22-8-3-1-4-9-22)28-18-7-19-29(21-20-28)27(31)25-15-13-24(14-16-25)23-10-5-2-6-11-23/h2,5-6,10-11,13-16,22H,1,3-4,7-9,12,17-21H2.
What are the key properties of 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 418.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108544297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).