5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide

C32H38ClN3O2 — CID 24781357

IUPAC5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide
SMILESCc1ccc(CNC(=O)CC(C)CC(=O)N2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C32H38ClN3O2/c1-24-9-11-26(12-10-24)23-34-30(37)21-25(2)22-31(38)35-17-6-18-36(20-19-35)32(27-7-4-3-5-8-27)28-13-15-29(33)16-14-28/h3-5,7-16,25,32H,6,17-23H2,1-2H3,(H,34,37)
InChIKeyUUGGIAKGPDBAOH-UHFFFAOYSA-N
MW532.13 g/mol
LogP6.00
Rot. Bonds9

About 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide

5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide (PubChem CID 24781357) has the molecular formula C32H38ClN3O2 and a molecular weight of 532.13 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide
PubChem CID24781357
Molecular FormulaC32H38ClN3O2
Molecular Weight532.13 g/mol
Exact Mass531.27
IUPAC Name5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide
SMILESCc1ccc(CNC(=O)CC(C)CC(=O)N2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C32H38ClN3O2/c1-24-9-11-26(12-10-24)23-34-30(37)21-25(2)22-31(38)35-17-6-18-36(20-19-35)32(27-7-4-3-5-8-27)28-13-15-29(33)16-14-28/h3-5,7-16,25,32H,6,17-23H2,1-2H3,(H,34,37)
InChIKeyUUGGIAKGPDBAOH-UHFFFAOYSA-N
XLogP6.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.13
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide with MolForge

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Related Compounds

N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
5-(4-benzhydrylpiperazin-1-yl)-3-methyl-5-oxopentanamide
CID 70074590
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091
4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide
CID 46229304
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
CID 3505401
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
2-(4-benzhydrylpiperazin-1-yl)-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide
CID 51031187
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide?
The IUPAC name of 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide (CID 24781357) is 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide?
The canonical SMILES for 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide is Cc1ccc(CNC(=O)CC(C)CC(=O)N2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide?
The InChIKey is UUGGIAKGPDBAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O2/c1-24-9-11-26(12-10-24)23-34-30(37)21-25(2)22-31(38)35-17-6-18-36(20-19-35)32(27-7-4-3-5-8-27)28-13-15-29(33)16-14-28/h3-5,7-16,25,32H,6,17-23H2,1-2H3,(H,34,37).
What are the key properties of 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide?
5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide has a molecular weight of 532.13 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-3-methyl-N-[(4-methylphenyl)methyl]-5-oxopentanamide is sourced from PubChem (CID 24781357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).