4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide

C28H36ClN3O2 — CID 46229304

IUPAC4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1
InChIInChI=1S/C28H36ClN3O2/c29-24-14-12-23(13-15-24)28(22-8-3-1-4-9-22)32-19-7-18-31(20-21-32)27(34)17-16-26(33)30-25-10-5-2-6-11-25/h1,3-4,8-9,12-15,25,28H,2,5-7,10-11,16-21H2,(H,30,33)
InChIKeyXLWGJZLLISGJKN-UHFFFAOYSA-N
MW482.07 g/mol
LogP5.19
Rot. Bonds7

About 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide

4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide (PubChem CID 46229304) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide
PubChem CID46229304
Molecular FormulaC28H36ClN3O2
Molecular Weight482.07 g/mol
Exact Mass481.25
IUPAC Name4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1
InChIInChI=1S/C28H36ClN3O2/c29-24-14-12-23(13-15-24)28(22-8-3-1-4-9-22)32-19-7-18-31(20-21-32)27(34)17-16-26(33)30-25-10-5-2-6-11-25/h1,3-4,8-9,12-15,25,28H,2,5-7,10-11,16-21H2,(H,30,33)
InChIKeyXLWGJZLLISGJKN-UHFFFAOYSA-N
XLogP5.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)-phenylmethyl]-N-cyclopentylpiperazine-1-carboxamide
CID 46100874
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3406580
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide
CID 24781357
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
N-cyclopentyl-4-oxo-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)butanamide
CID 46987810
N-cyclododecyl-N'-(1-phenylethyl)butanediamide
CID 4025526
(1R,2R,6S,7R)-4-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98182204
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide?
The IUPAC name of 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide (CID 46229304) is 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide?
The canonical SMILES for 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide is O=C(CCC(=O)N1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide?
The InChIKey is XLWGJZLLISGJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c29-24-14-12-23(13-15-24)28(22-8-3-1-4-9-22)32-19-7-18-31(20-21-32)27(34)17-16-26(33)30-25-10-5-2-6-11-25/h1,3-4,8-9,12-15,25,28H,2,5-7,10-11,16-21H2,(H,30,33).
What are the key properties of 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide?
4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide has a molecular weight of 482.07 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide is sourced from PubChem (CID 46229304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).