3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid

C22H23ClN2O5 — CID 53052820

IUPAC3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
SMILESCCOC(=O)C1CCCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C22H23ClN2O5/c1-2-30-22(29)15-6-5-11-25(13-15)19-10-9-14(21(27)28)12-18(19)24-20(26)16-7-3-4-8-17(16)23/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,24,26)(H,27,28)
InChIKeyNXNINPDTMUWSGM-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.07
Rot. Bonds6

About 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid

3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid (PubChem CID 53052820) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
PubChem CID53052820
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
SMILESCCOC(=O)C1CCCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C22H23ClN2O5/c1-2-30-22(29)15-6-5-11-25(13-15)19-10-9-14(21(27)28)12-18(19)24-20(26)16-7-3-4-8-17(16)23/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,24,26)(H,27,28)
InChIKeyNXNINPDTMUWSGM-UHFFFAOYSA-N
XLogP4.07
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 95064018
3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92888037
4-(4-ethoxycarbonylpiperidin-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 53052912
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041
3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064032
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054136
5-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054137

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid (CID 53052820) is 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid is CCOC(=O)C1CCCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2Cl)C1.
What is the InChIKey of 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid?
The InChIKey is NXNINPDTMUWSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-2-30-22(29)15-6-5-11-25(13-15)19-10-9-14(21(27)28)12-18(19)24-20(26)16-7-3-4-8-17(16)23/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid?
3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid has a molecular weight of 430.89 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 53052820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).