1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one

C23H33ClN2O2 — CID 108547690

IUPAC1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C23H33ClN2O2/c24-21-11-7-20(8-12-21)10-14-23(28)26-16-4-15-25(17-18-26)22(27)13-9-19-5-2-1-3-6-19/h7-8,11-12,19H,1-6,9-10,13-18H2
InChIKeyRHUOIWJNZBPMFT-UHFFFAOYSA-N
MW404.98 g/mol
LogP4.69
Rot. Bonds6

About 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one

1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 108547690) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
PubChem CID108547690
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C23H33ClN2O2/c24-21-11-7-20(8-12-21)10-14-23(28)26-16-4-15-25(17-18-26)22(27)13-9-19-5-2-1-3-6-19/h7-8,11-12,19H,1-6,9-10,13-18H2
InChIKeyRHUOIWJNZBPMFT-UHFFFAOYSA-N
XLogP4.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.98
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one with MolForge

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Related Compounds

3-cyclohexyl-1-[4-[3-(4-hydroxyphenyl)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 134708657
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
3-cyclopentyl-1-[4-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperazin-1-yl]propan-1-one
CID 78851506
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one
CID 3447253
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-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 60602172
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]cyclohexanecarboxamide
CID 108549997

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one (CID 108547690) is 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one is O=C(CCc1ccc(Cl)cc1)N1CCCN(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is RHUOIWJNZBPMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O2/c24-21-11-7-20(8-12-21)10-14-23(28)26-16-4-15-25(17-18-26)22(27)13-9-19-5-2-1-3-6-19/h7-8,11-12,19H,1-6,9-10,13-18H2.
What are the key properties of 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one?
1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 404.98 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 108547690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).