5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid

C14H17IN2O3 — CID 107068158

IUPAC5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCCNC1C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H17IN2O3/c1-8-3-2-6-16-12(8)13(18)17-11-5-4-9(15)7-10(11)14(19)20/h4-5,7-8,12,16H,2-3,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyIYKIFDUMAXGXHT-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.32
Rot. Bonds3

About 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid

5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid (PubChem CID 107068158) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
PubChem CID107068158
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCCNC1C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H17IN2O3/c1-8-3-2-6-16-12(8)13(18)17-11-5-4-9(15)7-10(11)14(19)20/h4-5,7-8,12,16H,2-3,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyIYKIFDUMAXGXHT-UHFFFAOYSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.32
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

N-(5-iodo-2-methylphenyl)-3-methylpiperidine-2-carboxamide
CID 114257371
5-methyl-2-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102778964
2,4-difluoro-5-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067256
N-(4-chloro-2-iodophenyl)-3-methylpiperidine-2-carboxamide
CID 107625589
N-(4-fluoro-2-iodophenyl)-3-methylpiperidine-2-carboxamide
CID 107068357
methyl 5-methyl-2-[(3-methylpiperidine-2-carbonyl)amino]benzoate
CID 107067304
5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63714017
4-fluoro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067490
4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067888
N-(4-fluoro-2-methylphenyl)-3-methylpiperidine-2-carboxamide
CID 62339106
2-[(4-ethylpiperidine-2-carbonyl)amino]-5-iodobenzoic acid
CID 114428983
5-iodo-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 55178259

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid (CID 107068158) is 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid is CC1CCCNC1C(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid?
The InChIKey is IYKIFDUMAXGXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-8-3-2-6-16-12(8)13(18)17-11-5-4-9(15)7-10(11)14(19)20/h4-5,7-8,12,16H,2-3,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid?
5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid has a molecular weight of 388.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107068158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).