2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid

C26H32N4O4 — CID 50807438

IUPAC2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C26H32N4O4/c1-18-7-3-4-8-20(18)23(31)28-19-9-10-22(21(17-19)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-5-2-6-14-30/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33)
InChIKeyGDQIASMFFWTYOS-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.26
Rot. Bonds6

About 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid

2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid (PubChem CID 50807438) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid
PubChem CID50807438
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C26H32N4O4/c1-18-7-3-4-8-20(18)23(31)28-19-9-10-22(21(17-19)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-5-2-6-14-30/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33)
InChIKeyGDQIASMFFWTYOS-UHFFFAOYSA-N
XLogP3.26
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50807489
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807439
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057936
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807328
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid
CID 157465676
5-[(2-methylbenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807443
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid
CID 50781002
1-(2-methylbenzoyl)-4-piperidin-1-ylpiperidine-4-carboxamide
CID 715754
5-benzamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 86769136
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060507
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060590

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid (CID 50807438) is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid is Cc1ccccc1C(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid?
The InChIKey is GDQIASMFFWTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-18-7-3-4-8-20(18)23(31)28-19-9-10-22(21(17-19)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-5-2-6-14-30/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33).
What are the key properties of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid?
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid has a molecular weight of 464.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 50807438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).