3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C25H31N3O3 — CID 95064032

IUPAC3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N1CCC[C@@H](CN2CCCC2)C1
InChIInChI=1S/C25H31N3O3/c1-18-7-2-3-9-21(18)24(29)26-22-15-20(25(30)31)10-11-23(22)28-14-6-8-19(17-28)16-27-12-4-5-13-27/h2-3,7,9-11,15,19H,4-6,8,12-14,16-17H2,1H3,(H,26,29)(H,30,31)/t19-/m0/s1
InChIKeyVBBXHMBIUQOIBH-IBGZPJMESA-N
MW421.54 g/mol
LogP4.26
Rot. Bonds6

About 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 95064032) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID95064032
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N1CCC[C@@H](CN2CCCC2)C1
InChIInChI=1S/C25H31N3O3/c1-18-7-2-3-9-21(18)24(29)26-22-15-20(25(30)31)10-11-23(22)28-14-6-8-19(17-28)16-27-12-4-5-13-27/h2-3,7,9-11,15,19H,4-6,8,12-14,16-17H2,1H3,(H,26,29)(H,30,31)/t19-/m0/s1
InChIKeyVBBXHMBIUQOIBH-IBGZPJMESA-N
XLogP4.26
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064055
3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 53052878
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53094386
3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 53052820
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 95064018
3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053611
5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 94083685
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866779
3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888089

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 95064032) is 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is Cc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N1CCC[C@@H](CN2CCCC2)C1.
What is the InChIKey of 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is VBBXHMBIUQOIBH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-7-2-3-9-21(18)24(29)26-22-15-20(25(30)31)10-11-23(22)28-14-6-8-19(17-28)16-27-12-4-5-13-27/h2-3,7,9-11,15,19H,4-6,8,12-14,16-17H2,1H3,(H,26,29)(H,30,31)/t19-/m0/s1.
What are the key properties of 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 421.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 95064032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).