5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid

C20H28N4O4 — CID 50807489

IUPAC5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C20H28N4O4/c1-14(25)22-15-5-6-17(16(13-15)18(26)27)23-11-7-20(8-12-23,19(21)28)24-9-3-2-4-10-24/h5-6,13H,2-4,7-12H2,1H3,(H2,21,28)(H,22,25)(H,26,27)
InChIKeyRWWUBZRETHWURY-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.65
Rot. Bonds5

About 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid

5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 50807489) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID50807489
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C20H28N4O4/c1-14(25)22-15-5-6-17(16(13-15)18(26)27)23-11-7-20(8-12-23,19(21)28)24-9-3-2-4-10-24/h5-6,13H,2-4,7-12H2,1H3,(H2,21,28)(H,22,25)(H,26,27)
InChIKeyRWWUBZRETHWURY-UHFFFAOYSA-N
XLogP1.65
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.65
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

2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807438
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807439
5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
CID 46363216
5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid
CID 79687452
5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806957
4-acetamido-2-piperidin-1-ylbenzamide
CID 69312911
5-benzamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 86769136
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-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
N-(4-amino-3-piperidin-1-ylphenyl)acetamide
CID 69310437
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid (CID 50807489) is 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid is CC(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is RWWUBZRETHWURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-14(25)22-15-5-6-17(16(13-15)18(26)27)23-11-7-20(8-12-23,19(21)28)24-9-3-2-4-10-24/h5-6,13H,2-4,7-12H2,1H3,(H2,21,28)(H,22,25)(H,26,27).
What are the key properties of 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid has a molecular weight of 388.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50807489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).