methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate

C27H38N4O3 — CID 70587116

IUPACmethyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)N(C(=O)NCCCN1CCNCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38N4O3/c1-27(2,21-24(32)34-3)31(26(33)29-15-10-18-30-19-16-28-17-20-30)25(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,25,28H,10,15-21H2,1-3H3,(H,29,33)
InChIKeyKAAJZQFVEMZUSC-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.42
Rot. Bonds10

About methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate

methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate (PubChem CID 70587116) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate
PubChem CID70587116
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Namemethyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)N(C(=O)NCCCN1CCNCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38N4O3/c1-27(2,21-24(32)34-3)31(26(33)29-15-10-18-30-19-16-28-17-20-30)25(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,25,28H,10,15-21H2,1-3H3,(H,29,33)
InChIKeyKAAJZQFVEMZUSC-UHFFFAOYSA-N
XLogP3.42
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(diethylamino)-2-phenyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392036
3-methyl-2-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391045
3-phenyl-N-(3-piperazin-1-ylpropyl)pentanamide
CID 119394066
2-phenoxy-N-(3-piperazin-1-ylpropyl)propanamide
CID 119394204
N-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpropylamino)ethyl]benzamide;hydrochloride
CID 119390719
3,4-diphenyl-N-(3-piperazin-1-ylpropyl)butanamide
CID 119392623
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119392391
1-benzyl-3-(3-piperazin-1-ylpropyl)urea
CID 107653368
2-(2-tert-butylphenoxy)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392853
3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid
CID 62935271
3,3-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391133
5,5-dimethyl-N-(3-piperazin-1-ylpropyl)hexanamide
CID 119394555

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate (CID 70587116) is methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate is COC(=O)CC(C)(C)N(C(=O)NCCCN1CCNCC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate?
The InChIKey is KAAJZQFVEMZUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-27(2,21-24(32)34-3)31(26(33)29-15-10-18-30-19-16-28-17-20-30)25(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,25,28H,10,15-21H2,1-3H3,(H,29,33).
What are the key properties of methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate?
methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate has a molecular weight of 466.63 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzhydryl(3-piperazin-1-ylpropylcarbamoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 70587116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).