4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid

C27H29N3O3 — CID 46285303

IUPAC4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C)c(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccccc3C)CC2)c1
InChIInChI=1S/C27H29N3O3/c1-18-8-9-20(3)25(16-18)30-14-12-29(13-15-30)24-11-10-21(27(32)33)17-23(24)28-26(31)22-7-5-4-6-19(22)2/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyCBZRZXSRWFGVEF-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.89
Rot. Bonds5

About 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid

4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid (PubChem CID 46285303) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
PubChem CID46285303
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C)c(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccccc3C)CC2)c1
InChIInChI=1S/C27H29N3O3/c1-18-8-9-20(3)25(16-18)30-14-12-29(13-15-30)24-11-10-21(27(32)33)17-23(24)28-26(31)22-7-5-4-6-19(22)2/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyCBZRZXSRWFGVEF-UHFFFAOYSA-N
XLogP4.89
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146053623
3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053611
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064032
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2,4-dimethylbenzamide
CID 30218966
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15992751
3-[(4-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052846
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053855
5-methyl-2-[(2-methylbenzoyl)amino]benzoic acid
CID 21232994
3-[(2-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052916

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid (CID 46285303) is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid is Cc1ccc(C)c(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccccc3C)CC2)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid?
The InChIKey is CBZRZXSRWFGVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-8-9-20(3)25(16-18)30-14-12-29(13-15-30)24-11-10-21(27(32)33)17-23(24)28-26(31)22-7-5-4-6-19(22)2/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid?
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid has a molecular weight of 443.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 46285303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).