2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid

C21H22N6O4 — CID 123809526

IUPAC2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)NC2CCN(C(=O)O)C(C(=O)Nc3ccccc3N)C2)cc1
InChIInChI=1S/C21H22N6O4/c22-12-13-5-7-14(8-6-13)24-20(29)25-15-9-10-27(21(30)31)18(11-15)19(28)26-17-4-2-1-3-16(17)23/h1-8,15,18H,9-11,23H2,(H,26,28)(H,30,31)(H2,24,25,29)
InChIKeyGOGYSFPMKTWGEV-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.41
Rot. Bonds4

About 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid

2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid (PubChem CID 123809526) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid
PubChem CID123809526
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)NC2CCN(C(=O)O)C(C(=O)Nc3ccccc3N)C2)cc1
InChIInChI=1S/C21H22N6O4/c22-12-13-5-7-14(8-6-13)24-20(29)25-15-9-10-27(21(30)31)18(11-15)19(28)26-17-4-2-1-3-16(17)23/h1-8,15,18H,9-11,23H2,(H,26,28)(H,30,31)(H2,24,25,29)
InChIKeyGOGYSFPMKTWGEV-UHFFFAOYSA-N
XLogP2.41
TPSA160.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea
CID 97311576
1-(4-cyanophenyl)-3-piperidin-4-ylurea
CID 43345800
1-(4-cyanophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436695
1-(4-cyanophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466932
1-(4-cyanophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466933
1-[(4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea
CID 174192810
2-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16792146
1-(4-cyanophenyl)-3-(2-cyclopropylphenyl)urea
CID 6422377
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;hydrate;hydrochloride
CID 70696573
1-[1-(2-aminobenzoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119944747
1-N-(4-cyanophenyl)-4-N-(2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150405
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene
CID 167464720

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid?
The IUPAC name of 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid (CID 123809526) is 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid is N#Cc1ccc(NC(=O)NC2CCN(C(=O)O)C(C(=O)Nc3ccccc3N)C2)cc1.
What is the InChIKey of 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid?
The InChIKey is GOGYSFPMKTWGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c22-12-13-5-7-14(8-6-13)24-20(29)25-15-9-10-27(21(30)31)18(11-15)19(28)26-17-4-2-1-3-16(17)23/h1-8,15,18H,9-11,23H2,(H,26,28)(H,30,31)(H2,24,25,29).
What are the key properties of 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid?
2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid has a molecular weight of 422.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 123809526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).