N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide

C15H18I3NO2 — CID 65120111

IUPACN-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide
SMILESCC1CCC(O)(CNC(=O)c2cc(I)cc(I)c2I)CC1
InChIInChI=1S/C15H18I3NO2/c1-9-2-4-15(21,5-3-9)8-19-14(20)11-6-10(16)7-12(17)13(11)18/h6-7,9,21H,2-5,8H2,1H3,(H,19,20)
InChIKeyHGDMCJWBYJUYPT-UHFFFAOYSA-N
MW625.03 g/mol
LogP4.17
Rot. Bonds3

About N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide

N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide (PubChem CID 65120111) has the molecular formula C15H18I3NO2 and a molecular weight of 625.03 g/mol. Its IUPAC name is N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide
PubChem CID65120111
Molecular FormulaC15H18I3NO2
Molecular Weight625.03 g/mol
Exact Mass624.85
IUPAC NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide
SMILESCC1CCC(O)(CNC(=O)c2cc(I)cc(I)c2I)CC1
InChIInChI=1S/C15H18I3NO2/c1-9-2-4-15(21,5-3-9)8-19-14(20)11-6-10(16)7-12(17)13(11)18/h6-7,9,21H,2-5,8H2,1H3,(H,19,20)
InChIKeyHGDMCJWBYJUYPT-UHFFFAOYSA-N
XLogP4.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.03
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,5-diiodobenzamide
CID 65119537
N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide
CID 65122999
3,5-dichloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-iodobenzamide
CID 65119535
2-chloro-5-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 106502468
2,5-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-3-carboxamide
CID 107962266
2,4-diamino-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65117541
2,3,5-triiodo-N-propylbenzamide
CID 54149296
5-chloro-2-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65119441
4-chloro-2-fluoro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65119892
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,4,6-trimethylbenzamide
CID 65120092
4-bromo-2-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65119782
4-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65119060

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide?
The IUPAC name of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide (CID 65120111) is N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide.
What is the SMILES notation for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide?
The canonical SMILES for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide is CC1CCC(O)(CNC(=O)c2cc(I)cc(I)c2I)CC1.
What is the InChIKey of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide?
The InChIKey is HGDMCJWBYJUYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3NO2/c1-9-2-4-15(21,5-3-9)8-19-14(20)11-6-10(16)7-12(17)13(11)18/h6-7,9,21H,2-5,8H2,1H3,(H,19,20).
What are the key properties of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide?
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide has a molecular weight of 625.03 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide is sourced from PubChem (CID 65120111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).