5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid

C15H19IN2O3 — CID 63111622

IUPAC5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid
SMILESO=C(CCC1CCCNC1)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C15H19IN2O3/c16-11-4-5-13(12(8-11)15(20)21)18-14(19)6-3-10-2-1-7-17-9-10/h4-5,8,10,17H,1-3,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyNWQIEOYVPWJCLD-UHFFFAOYSA-N
MW402.23 g/mol
LogP2.71
Rot. Bonds5

About 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid

5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid (PubChem CID 63111622) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid
PubChem CID63111622
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Name5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid
SMILESO=C(CCC1CCCNC1)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C15H19IN2O3/c16-11-4-5-13(12(8-11)15(20)21)18-14(19)6-3-10-2-1-7-17-9-10/h4-5,8,10,17H,1-3,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyNWQIEOYVPWJCLD-UHFFFAOYSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-cyclopentylacetyl)amino]-5-iodobenzoic acid
CID 45345832
2-fluoro-4-(3-piperidin-3-ylpropanoylamino)benzoic acid
CID 107795108
N-(4-bromo-2,3-dichlorophenyl)-3-piperidin-3-ylpropanamide
CID 107790274
5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 63111350
N-(2-chloro-5-iodophenyl)-2-piperidin-3-ylacetamide
CID 114259816
N-(2-methyl-4-pyridinyl)-3-piperidin-3-ylpropanamide
CID 79241024
4-fluoro-2-[(2-piperidin-3-ylacetyl)amino]benzoic acid
CID 62675630
N-(3,4-dicyanophenyl)-3-piperidin-3-ylpropanamide
CID 107790601
2,4-difluoro-5-[(2-piperidin-3-ylacetyl)amino]benzoic acid
CID 62675414
2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-iodobenzoic acid
CID 63112008
5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid
CID 63111183
N-(4,6-dimethyl-2-pyridinyl)-3-piperidin-3-ylpropanamide
CID 114932254

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid?
The IUPAC name of 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid (CID 63111622) is 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid is O=C(CCC1CCCNC1)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid?
The InChIKey is NWQIEOYVPWJCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c16-11-4-5-13(12(8-11)15(20)21)18-14(19)6-3-10-2-1-7-17-9-10/h4-5,8,10,17H,1-3,6-7,9H2,(H,18,19)(H,20,21).
What are the key properties of 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid?
5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid has a molecular weight of 402.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid is sourced from PubChem (CID 63111622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).