3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid

C24H30N4O4 — CID 46285225

IUPAC3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H30N4O4/c1-3-10-25-22(29)16-27-11-13-28(14-12-27)21-9-8-19(24(31)32)15-20(21)26-23(30)18-6-4-17(2)5-7-18/h4-9,15H,3,10-14,16H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyOSFFQBGPKMQRND-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.59
Rot. Bonds8

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

3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 46285225) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
PubChem CID46285225
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H30N4O4/c1-3-10-25-22(29)16-27-11-13-28(14-12-27)21-9-8-19(24(31)32)15-20(21)26-23(30)18-6-4-17(2)5-7-18/h4-9,15H,3,10-14,16H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyOSFFQBGPKMQRND-UHFFFAOYSA-N
XLogP2.59
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 20930248
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766503
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
CID 20930227
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid
CID 46285219
3-[(4-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052846
4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146071239
4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053827
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
CID 146054218
4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid
CID 46285388

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid (CID 46285225) is 3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid is CCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is OSFFQBGPKMQRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-3-10-25-22(29)16-27-11-13-28(14-12-27)21-9-8-19(24(31)32)15-20(21)26-23(30)18-6-4-17(2)5-7-18/h4-9,15H,3,10-14,16H2,1-2H3,(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid?
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 438.53 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46285225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).