4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid

C22H24N4O3 — CID 46285219

IUPAC4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C22H24N4O3/c1-16-3-5-17(6-4-16)21(27)24-19-15-18(22(28)29)7-8-20(19)26-13-11-25(12-14-26)10-2-9-23/h3-8,15H,2,10-14H2,1H3,(H,24,27)(H,28,29)
InChIKeyHKNOVGXOOZPKNW-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.98
Rot. Bonds6

About 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid

4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid (PubChem CID 46285219) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid
PubChem CID46285219
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C22H24N4O3/c1-16-3-5-17(6-4-16)21(27)24-19-15-18(22(28)29)7-8-20(19)26-13-11-25(12-14-26)10-2-9-23/h3-8,15H,2,10-14H2,1H3,(H,24,27)(H,28,29)
InChIKeyHKNOVGXOOZPKNW-UHFFFAOYSA-N
XLogP2.98
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
3-[(4-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052846
3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061015
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054175
4-(4-propylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoic acid
CID 46285334
3,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 1296278
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285274

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid (CID 46285219) is 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid?
The InChIKey is HKNOVGXOOZPKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16-3-5-17(6-4-16)21(27)24-19-15-18(22(28)29)7-8-20(19)26-13-11-25(12-14-26)10-2-9-23/h3-8,15H,2,10-14H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid?
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 46285219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).