2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid

C15H19IN2O3 — CID 114428983

IUPAC2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid
SMILESCCC1CCNC(C(=O)Nc2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C15H19IN2O3/c1-2-9-5-6-17-13(7-9)14(19)18-12-4-3-10(16)8-11(12)15(20)21/h3-4,8-9,13,17H,2,5-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyPKSISNHTJAHWGI-UHFFFAOYSA-N
MW402.23 g/mol
LogP2.71
Rot. Bonds4

About 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid

2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid (PubChem CID 114428983) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid
PubChem CID114428983
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Name2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid
SMILESCCC1CCNC(C(=O)Nc2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C15H19IN2O3/c1-2-9-5-6-17-13(7-9)14(19)18-12-4-3-10(16)8-11(12)15(20)21/h3-4,8-9,13,17H,2,5-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyPKSISNHTJAHWGI-UHFFFAOYSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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

4-bromo-2-[(4-ethylpiperidine-2-carbonyl)amino]benzoic acid
CID 114428674
5-[(4-ethylpiperidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 114429036
3-[(4-ethylpiperidine-2-carbonyl)amino]-4-fluorobenzoic acid
CID 114428301
5-iodo-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 55178259
N-(2,3-dimethylphenyl)-4-ethylpiperidine-2-carboxamide
CID 114427932
N-(2-bromo-5-chlorophenyl)-4-ethylpiperidine-2-carboxamide
CID 114429344
N-(2-ethoxy-4-fluorophenyl)-4-ethylpiperidine-2-carboxamide
CID 114428305
5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107068158
4-ethyl-N-(2-methoxyphenyl)piperidine-2-carboxamide
CID 114427816
N-(5-cyano-2-methylphenyl)-4-ethylpiperidine-2-carboxamide
CID 114428897
N-(2,5-dimethoxyphenyl)-4-ethylpiperidine-2-carboxamide
CID 114427861
N-(4-iodo-2-methylphenyl)-4-methylpiperidine-2-carboxamide
CID 114423070

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid (CID 114428983) is 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid is CCC1CCNC(C(=O)Nc2ccc(I)cc2C(=O)O)C1.
What is the InChIKey of 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid?
The InChIKey is PKSISNHTJAHWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c1-2-9-5-6-17-13(7-9)14(19)18-12-4-3-10(16)8-11(12)15(20)21/h3-4,8-9,13,17H,2,5-7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid?
2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid has a molecular weight of 402.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 114428983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).