3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide

C15H18Cl2INO — CID 103212407

IUPAC3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
SMILESCC1CCCC(CCl)(NC(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C15H18Cl2INO/c1-10-3-2-6-15(8-10,9-16)19-14(20)11-4-5-13(18)12(17)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,20)
InChIKeyJHBBEBXCRWFTAP-UHFFFAOYSA-N
MW426.13 g/mol
LogP4.86
Rot. Bonds3

About 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide

3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide (PubChem CID 103212407) has the molecular formula C15H18Cl2INO and a molecular weight of 426.13 g/mol. Its IUPAC name is 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
PubChem CID103212407
Molecular FormulaC15H18Cl2INO
Molecular Weight426.13 g/mol
Exact Mass424.98
IUPAC Name3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
SMILESCC1CCCC(CCl)(NC(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C15H18Cl2INO/c1-10-3-2-6-15(8-10,9-16)19-14(20)11-4-5-13(18)12(17)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,20)
InChIKeyJHBBEBXCRWFTAP-UHFFFAOYSA-N
XLogP4.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.13
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 113273147
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 114303991
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-fluoro-3-methylbenzamide
CID 114303948
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide
CID 103212546
3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide
CID 106300373
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-hydroxy-5-iodobenzamide
CID 107732635
N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide
CID 114304031
5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 82890432
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide
CID 107673046
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
CID 114304014
3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide
CID 82879015
N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide
CID 114304118

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide?
The IUPAC name of 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide (CID 103212407) is 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide.
What is the SMILES notation for 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide?
The canonical SMILES for 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide is CC1CCCC(CCl)(NC(=O)c2ccc(I)c(Cl)c2)C1.
What is the InChIKey of 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide?
The InChIKey is JHBBEBXCRWFTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2INO/c1-10-3-2-6-15(8-10,9-16)19-14(20)11-4-5-13(18)12(17)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,20).
What are the key properties of 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide?
3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide has a molecular weight of 426.13 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide is sourced from PubChem (CID 103212407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).