2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid

C14H17IN2O4 — CID 114679601

IUPAC2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
SMILESCC1CN(C(=O)Nc2ccc(I)cc2C(=O)O)CCC1O
InChIInChI=1S/C14H17IN2O4/c1-8-7-17(5-4-12(8)18)14(21)16-11-3-2-9(15)6-10(11)13(19)20/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,16,21)(H,19,20)
InChIKeyDAGJXOIIJPGHML-UHFFFAOYSA-N
MW404.20 g/mol
LogP2.22
Rot. Bonds2

About 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid

2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid (PubChem CID 114679601) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
PubChem CID114679601
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Name2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
SMILESCC1CN(C(=O)Nc2ccc(I)cc2C(=O)O)CCC1O
InChIInChI=1S/C14H17IN2O4/c1-8-7-17(5-4-12(8)18)14(21)16-11-3-2-9(15)6-10(11)13(19)20/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,16,21)(H,19,20)
InChIKeyDAGJXOIIJPGHML-UHFFFAOYSA-N
XLogP2.22
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 52.22
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

5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63111649
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid
CID 63111639
4-bromo-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679432
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 114679455
3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679494
2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
CID 63111965
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-6-methylbenzoic acid
CID 114679454
5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63110712
5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63714017
5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63112031

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid (CID 114679601) is 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid is CC1CN(C(=O)Nc2ccc(I)cc2C(=O)O)CCC1O.
What is the InChIKey of 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid?
The InChIKey is DAGJXOIIJPGHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O4/c1-8-7-17(5-4-12(8)18)14(21)16-11-3-2-9(15)6-10(11)13(19)20/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid?
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid has a molecular weight of 404.20 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 114679601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).