5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid

C14H17IN2O3 — CID 63111649

IUPAC5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN(C(=O)Nc2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C14H17IN2O3/c1-9-3-2-6-17(8-9)14(20)16-12-5-4-10(15)7-11(12)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyIZCQRQFGIRPGPZ-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.25
Rot. Bonds2

About 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid

5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid (PubChem CID 63111649) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
PubChem CID63111649
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN(C(=O)Nc2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C14H17IN2O3/c1-9-3-2-6-17(8-9)14(20)16-12-5-4-10(15)7-11(12)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyIZCQRQFGIRPGPZ-UHFFFAOYSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.25
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-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
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]-5-iodobenzoic acid
CID 63111965
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
N-(2,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 4591854
N-(4-chloro-2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 17250026
2-methyl-5-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63652481
(3R)-N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
CID 40635770
5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63110712
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
CID 63625124

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid (CID 63111649) is 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid is CC1CCCN(C(=O)Nc2ccc(I)cc2C(=O)O)C1.
What is the InChIKey of 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid?
The InChIKey is IZCQRQFGIRPGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-9-3-2-6-17(8-9)14(20)16-12-5-4-10(15)7-11(12)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid?
5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid has a molecular weight of 388.21 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63111649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).