N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide

C17H20ClNO2 — CID 114304186

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide
SMILESCC1CCC(CCl)(NC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C17H20ClNO2/c1-12-6-8-17(11-18,9-7-12)19-16(20)15-10-13-4-2-3-5-14(13)21-15/h2-5,10,12H,6-9,11H2,1H3,(H,19,20)
InChIKeyIXRPEAHXAQMJJT-UHFFFAOYSA-N
MW305.80 g/mol
LogP4.35
Rot. Bonds3

About N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide (PubChem CID 114304186) has the molecular formula C17H20ClNO2 and a molecular weight of 305.80 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide
PubChem CID114304186
Molecular FormulaC17H20ClNO2
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide
SMILESCC1CCC(CCl)(NC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C17H20ClNO2/c1-12-6-8-17(11-18,9-7-12)19-16(20)15-10-13-4-2-3-5-14(13)21-15/h2-5,10,12H,6-9,11H2,1H3,(H,19,20)
InChIKeyIXRPEAHXAQMJJT-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-[4-(aminomethyl)oxan-4-yl]-1-benzofuran-2-carboxamide
CID 106297306
N-[1-(cyclopropylmethylcarbamoyl)cyclopentyl]-1-benzofuran-2-carboxamide
CID 71977522
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide
CID 114304298
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
CID 114304169
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 52907053
3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide
CID 82879015
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
N-[2-(1-benzofuran-2-carbonylamino)cyclohexyl]-1-benzofuran-2-carboxamide
CID 171722189
1-benzofuran-2-yl-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787419
N-(2-chloropropyl)-1-benzofuran-2-carboxamide
CID 114296217
N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoropyridine-2-carboxamide
CID 104643153
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide (CID 114304186) is N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide is CC1CCC(CCl)(NC(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide?
The InChIKey is IXRPEAHXAQMJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-12-6-8-17(11-18,9-7-12)19-16(20)15-10-13-4-2-3-5-14(13)21-15/h2-5,10,12H,6-9,11H2,1H3,(H,19,20).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-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)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 114304186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).