2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid

C15H19IN2O3 — CID 63111965

IUPAC2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
SMILESCC1CCN(C(=O)Nc2ccc(I)cc2C(=O)O)C(C)C1
InChIInChI=1S/C15H19IN2O3/c1-9-5-6-18(10(2)7-9)15(21)17-13-4-3-11(16)8-12(13)14(19)20/h3-4,8-10H,5-7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyIAKJPRQHUUYHJY-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.64
Rot. Bonds2

About 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid

2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid (PubChem CID 63111965) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
PubChem CID63111965
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Name2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
SMILESCC1CCN(C(=O)Nc2ccc(I)cc2C(=O)O)C(C)C1
InChIInChI=1S/C15H19IN2O3/c1-9-5-6-18(10(2)7-9)15(21)17-13-4-3-11(16)8-12(13)14(19)20/h3-4,8-10H,5-7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyIAKJPRQHUUYHJY-UHFFFAOYSA-N
XLogP3.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63111649
3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 62947768
(2,4-dimethylpiperidin-1-yl)-(2-hydroxy-5-iodophenyl)methanone
CID 103522096
3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid
CID 62331665
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
CID 114679601
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid
CID 63111639
2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 62331471
1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744420
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 63113608
1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 107628481
5-bromo-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074188

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid (CID 63111965) is 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid is CC1CCN(C(=O)Nc2ccc(I)cc2C(=O)O)C(C)C1.
What is the InChIKey of 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid?
The InChIKey is IAKJPRQHUUYHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c1-9-5-6-18(10(2)7-9)15(21)17-13-4-3-11(16)8-12(13)14(19)20/h3-4,8-10H,5-7H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid?
2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid has a molecular weight of 402.23 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 63111965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).