4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid

C13H16ClN3O3 — CID 154031948

IUPAC4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid
SMILESNC(=O)c1cc(CN2CCN(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C13H16ClN3O3/c14-11-2-1-9(7-10(11)12(15)18)8-16-3-5-17(6-4-16)13(19)20/h1-2,7H,3-6,8H2,(H2,15,18)(H,19,20)
InChIKeyPEMBCIGFFKYJKF-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.23
Rot. Bonds3

About 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid

4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 154031948) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid
PubChem CID154031948
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid
SMILESNC(=O)c1cc(CN2CCN(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C13H16ClN3O3/c14-11-2-1-9(7-10(11)12(15)18)8-16-3-5-17(6-4-16)13(19)20/h1-2,7H,3-6,8H2,(H2,15,18)(H,19,20)
InChIKeyPEMBCIGFFKYJKF-UHFFFAOYSA-N
XLogP1.23
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid 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

10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-[[4-chloro-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 135388091
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 175073157
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327205
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 142760380
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid (CID 154031948) is 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid is NC(=O)c1cc(CN2CCN(C(=O)O)CC2)ccc1Cl.
What is the InChIKey of 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is PEMBCIGFFKYJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-11-2-1-9(7-10(11)12(15)18)8-16-3-5-17(6-4-16)13(19)20/h1-2,7H,3-6,8H2,(H2,15,18)(H,19,20).
What are the key properties of 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid?
4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 154031948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).