methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate

C20H22ClN3O3 — CID 113107903

IUPACmethyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)16-3-2-4-18(13-16)22-20(26)24-11-9-23(10-12-24)14-15-5-7-17(21)8-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,26)
InChIKeyCYIGOKJTBFLWIS-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.48
Rot. Bonds4

About methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate

methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 113107903) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID113107903
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)16-3-2-4-18(13-16)22-20(26)24-11-9-23(10-12-24)14-15-5-7-17(21)8-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,26)
InChIKeyCYIGOKJTBFLWIS-UHFFFAOYSA-N
XLogP3.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate 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

methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate
CID 113105249
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
4-[(4-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113107874
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547
methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113104756
methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109289
4-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113107875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate (CID 113107903) is methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is CYIGOKJTBFLWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-27-19(25)16-3-2-4-18(13-16)22-20(26)24-11-9-23(10-12-24)14-15-5-7-17(21)8-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,26).
What are the key properties of methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 387.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113107903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).