2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid

C20H21N3O4 — CID 113083323

IUPAC2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid
SMILESO=C(Nc1ccccc1)NC1CCN(C(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C20H21N3O4/c24-18(16-8-4-5-9-17(16)19(25)26)23-12-10-15(11-13-23)22-20(27)21-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,25,26)(H2,21,22,27)
InChIKeyHIFBXPAISSATMV-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.81
Rot. Bonds4

About 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid

2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid (PubChem CID 113083323) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid
PubChem CID113083323
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid
SMILESO=C(Nc1ccccc1)NC1CCN(C(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C20H21N3O4/c24-18(16-8-4-5-9-17(16)19(25)26)23-12-10-15(11-13-23)22-20(27)21-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,25,26)(H2,21,22,27)
InChIKeyHIFBXPAISSATMV-UHFFFAOYSA-N
XLogP2.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-yl]-3-phenylurea
CID 47070929
2-[4-(cyclopropanecarbonylamino)piperidine-1-carbonyl]benzoic acid
CID 113083284
1-[1-(2-aminobenzoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119944747
2-[4-[(2-fluorobenzoyl)amino]piperidine-1-carbonyl]benzoic acid
CID 113083297
1-(1-methanidylpiperidin-4-yl)-3-phenylurea;yttrium
CID 59803141
1-phenyl-3-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]urea
CID 119304245
1-phenyl-3-[1-(1-phenylcyclobutanecarbonyl)piperidin-4-yl]urea
CID 86834895
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(phenylcarbamoylamino)propanamide
CID 55710997
1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
2-[4-(3-phenylpropanoylamino)piperidine-1-carbonyl]benzoic acid
CID 113083308
N-(2-fluorophenyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
CID 47815472
1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-3-phenylurea
CID 55831982

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid (CID 113083323) is 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid is O=C(Nc1ccccc1)NC1CCN(C(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid?
The InChIKey is HIFBXPAISSATMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-18(16-8-4-5-9-17(16)19(25)26)23-12-10-15(11-13-23)22-20(27)21-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,25,26)(H2,21,22,27).
What are the key properties of 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid?
2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid has a molecular weight of 367.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 113083323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).