N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide

C17H20ClNO2 — CID 114304149

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide
SMILESCC1CCCC(CCl)(NC(=O)c2coc3ccccc23)C1
InChIInChI=1S/C17H20ClNO2/c1-12-5-4-8-17(9-12,11-18)19-16(20)14-10-21-15-7-3-2-6-13(14)15/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,19,20)
InChIKeyURBXBXKEVBCXTE-UHFFFAOYSA-N
MW305.80 g/mol
LogP4.35
Rot. Bonds3

About N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide (PubChem CID 114304149) has the molecular formula C17H20ClNO2 and a molecular weight of 305.80 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide
PubChem CID114304149
Molecular FormulaC17H20ClNO2
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide
SMILESCC1CCCC(CCl)(NC(=O)c2coc3ccccc23)C1
InChIInChI=1S/C17H20ClNO2/c1-12-5-4-8-17(9-12,11-18)19-16(20)14-10-21-15-7-3-2-6-13(14)15/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,19,20)
InChIKeyURBXBXKEVBCXTE-UHFFFAOYSA-N
XLogP4.35
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(bromomethyl)-4-methylcyclohexyl]-1-benzofuran-3-carboxamide
CID 114315093
N-[1-(aminomethyl)cyclopentyl]-1-benzofuran-3-carboxamide;hydrochloride
CID 119568451
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
CID 114304014
2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 107983965
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]-4-iodobenzamide
CID 113273147
N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide
CID 114304118
N-[1-(chloromethyl)-3-methylcyclohexyl]-3-hydroxypyridine-4-carboxamide
CID 114304004
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-hydroxy-5-iodobenzamide
CID 107732635
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(2-hydroxyphenyl)acetamide
CID 114303922

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide (CID 114304149) is N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide is CC1CCCC(CCl)(NC(=O)c2coc3ccccc23)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide?
The InChIKey is URBXBXKEVBCXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-12-5-4-8-17(9-12,11-18)19-16(20)14-10-21-15-7-3-2-6-13(14)15/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,19,20).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide has a molecular weight of 305.80 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 114304149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).