2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid

C17H22INO5 — CID 146091132

IUPAC2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(I)c(C(=O)NC2(C)CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C17H22INO5/c1-17(7-5-4-6-11(17)16(21)22)19-15(20)10-8-13(23-2)14(24-3)9-12(10)18/h8-9,11H,4-7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFZVGNWDOTWLHKI-UHFFFAOYSA-N
MW447.27 g/mol
LogP3.07
Rot. Bonds5

About 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid

2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 146091132) has the molecular formula C17H22INO5 and a molecular weight of 447.27 g/mol. Its IUPAC name is 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID146091132
Molecular FormulaC17H22INO5
Molecular Weight447.27 g/mol
Exact Mass447.05
IUPAC Name2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(I)c(C(=O)NC2(C)CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C17H22INO5/c1-17(7-5-4-6-11(17)16(21)22)19-15(20)10-8-13(23-2)14(24-3)9-12(10)18/h8-9,11H,4-7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFZVGNWDOTWLHKI-UHFFFAOYSA-N
XLogP3.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluoro-3-methoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545433
2-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545622
2-methyl-2-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545136
2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545156
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546231
2-(2,3-dihydro-1H-indene-4-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120690148
2-methyl-2-[(2-methylcyclopentene-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545600
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135
2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 154846768
2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120546388
2-[(4-acetylthiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545198

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 146091132) is 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid is COc1cc(I)c(C(=O)NC2(C)CCCCC2C(=O)O)cc1OC.
What is the InChIKey of 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is FZVGNWDOTWLHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO5/c1-17(7-5-4-6-11(17)16(21)22)19-15(20)10-8-13(23-2)14(24-3)9-12(10)18/h8-9,11H,4-7H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 447.27 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 146091132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).