2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide

C20H20ClNO2 — CID 141421775

IUPAC2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1c(-c2ccc(CCl)cc2)oc2ccccc12
InChIInChI=1S/C20H20ClNO2/c1-13(2)12-22-20(23)18-16-5-3-4-6-17(16)24-19(18)15-9-7-14(11-21)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,22,23)
InChIKeyGKXDPRZYQUCPNG-UHFFFAOYSA-N
MW341.84 g/mol
LogP5.22
Rot. Bonds5

About 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide

2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide (PubChem CID 141421775) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
PubChem CID141421775
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1c(-c2ccc(CCl)cc2)oc2ccccc12
InChIInChI=1S/C20H20ClNO2/c1-13(2)12-22-20(23)18-16-5-3-4-6-17(16)24-19(18)15-9-7-14(11-21)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,22,23)
InChIKeyGKXDPRZYQUCPNG-UHFFFAOYSA-N
XLogP5.22
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.84
LogP ≤ 55.22
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

5-amino-N-(2-methylpropyl)furan-2-carboxamide
CID 82344095
[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate
CID 134155526
2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 90709996
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91291082
2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
CID 58472614
2-(2-methylpropylamino)-1-benzofuran-3-carboxamide
CID 174950344
3-acetyl-2-(4-chlorophenyl)chromen-4-one
CID 5272640
2-methyl-3-[(4-oxochromene-2-carbonyl)amino]propanoic acid
CID 62675118
5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275397
2-(4-fluorophenyl)-5-[2-hydroxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275349
2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91589120
N-(2-methylpropyl)-4-(4-phenylphenyl)benzamide
CID 145125410

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide (CID 141421775) is 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide is CC(C)CNC(=O)c1c(-c2ccc(CCl)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
The InChIKey is GKXDPRZYQUCPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-13(2)12-22-20(23)18-16-5-3-4-6-17(16)24-19(18)15-9-7-14(11-21)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide has a molecular weight of 341.84 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 141421775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).