4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid

C29H34ClN3O2 — CID 57361781

IUPAC4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid
SMILESCC1CN(CCCCN(C(=O)O)c2ccc(Cl)cc2)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34ClN3O2/c1-23-22-31(18-8-9-19-33(29(34)35)27-16-14-26(30)15-17-27)20-21-32(23)28(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-7,10-17,23,28H,8-9,18-22H2,1H3,(H,34,35)
InChIKeyONIGRGJRSBZFNG-UHFFFAOYSA-N
MW492.06 g/mol
LogP6.40
Rot. Bonds9

About 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid

4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid (PubChem CID 57361781) has the molecular formula C29H34ClN3O2 and a molecular weight of 492.06 g/mol. Its IUPAC name is 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid.

Molecular Properties

Compound Name4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid
PubChem CID57361781
Molecular FormulaC29H34ClN3O2
Molecular Weight492.06 g/mol
Exact Mass491.23
IUPAC Name4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid
SMILESCC1CN(CCCCN(C(=O)O)c2ccc(Cl)cc2)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34ClN3O2/c1-23-22-31(18-8-9-19-33(29(34)35)27-16-14-26(30)15-17-27)20-21-32(23)28(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-7,10-17,23,28H,8-9,18-22H2,1H3,(H,34,35)
InChIKeyONIGRGJRSBZFNG-UHFFFAOYSA-N
XLogP6.40
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 70101068
1-[4-[(S)-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619544
2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83977772
5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal
CID 143311847
3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid
CID 143311925
2-(2-methyl-4-propylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 83980212
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
[(3S)-4-[(R)-(3-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 174339665
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 514971
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-diphenylacetamide
CID 143117973
3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid
CID 14097038

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid?
The IUPAC name of 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid (CID 57361781) is 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid.
What is the SMILES notation for 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid?
The canonical SMILES for 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid is CC1CN(CCCCN(C(=O)O)c2ccc(Cl)cc2)CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid?
The InChIKey is ONIGRGJRSBZFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O2/c1-23-22-31(18-8-9-19-33(29(34)35)27-16-14-26(30)15-17-27)20-21-32(23)28(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-7,10-17,23,28H,8-9,18-22H2,1H3,(H,34,35).
What are the key properties of 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid?
4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid has a molecular weight of 492.06 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryl-3-methylpiperazin-1-yl)butyl-(4-chlorophenyl)carbamic acid is sourced from PubChem (CID 57361781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).