4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid

C20H20N4O3 — CID 18444499

IUPAC4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid
SMILESCc1ccccc1C(=O)Nc1cccc(N2CCN(C(=O)O)CC2)c1C#N
InChIInChI=1S/C20H20N4O3/c1-14-5-2-3-6-15(14)19(25)22-17-7-4-8-18(16(17)13-21)23-9-11-24(12-10-23)20(26)27/h2-8H,9-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyYMRLCUHUEPGENO-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.92
Rot. Bonds3

About 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid

4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid (PubChem CID 18444499) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid
PubChem CID18444499
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid
SMILESCc1ccccc1C(=O)Nc1cccc(N2CCN(C(=O)O)CC2)c1C#N
InChIInChI=1S/C20H20N4O3/c1-14-5-2-3-6-15(14)19(25)22-17-7-4-8-18(16(17)13-21)23-9-11-24(12-10-23)20(26)27/h2-8H,9-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyYMRLCUHUEPGENO-UHFFFAOYSA-N
XLogP2.92
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate
CID 69114874
N-[2-cyano-3-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 143078875
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
N-(2-cyano-3-methylphenyl)-3-hydroxy-2-methylbenzamide
CID 107799224
2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid
CID 12715813
3-amino-N-(2-cyano-3-methylphenyl)-2-hydroxybenzamide
CID 107802431
1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 107799995
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
2-bromo-N-(2-cyano-3-methylphenyl)-3-fluorobenzamide
CID 107799208
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
(2-anilinophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259352

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid (CID 18444499) is 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid is Cc1ccccc1C(=O)Nc1cccc(N2CCN(C(=O)O)CC2)c1C#N.
What is the InChIKey of 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid?
The InChIKey is YMRLCUHUEPGENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-5-2-3-6-15(14)19(25)22-17-7-4-8-18(16(17)13-21)23-9-11-24(12-10-23)20(26)27/h2-8H,9-12H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid?
4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 364.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 18444499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).