N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide

C14H16ClNO2 — CID 113272749

IUPACN-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)NCCC(C)Cl)cc2c1
InChIInChI=1S/C14H16ClNO2/c1-9-3-4-12-11(7-9)8-13(18-12)14(17)16-6-5-10(2)15/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyVUXDXFDMYXVXPO-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.49
Rot. Bonds4

About N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide

N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide (PubChem CID 113272749) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide
PubChem CID113272749
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC NameN-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)NCCC(C)Cl)cc2c1
InChIInChI=1S/C14H16ClNO2/c1-9-3-4-12-11(7-9)8-13(18-12)14(17)16-6-5-10(2)15/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyVUXDXFDMYXVXPO-UHFFFAOYSA-N
XLogP3.49
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.49
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-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
CID 114296664
N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-1-benzofuran-2-carboxamide
CID 111662426
N-(2-aminobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 63731357
N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 55101977
N-(2-hydroxy-4-methylpentyl)-5-methyl-1-benzofuran-2-carboxamide
CID 103771495
5-methyl-N-(2-methylpropoxy)-1-benzofuran-2-carboxamide
CID 115409727
N-(3-aminobutyl)-5-bromo-1-benzofuran-2-carboxamide;hydrochloride
CID 119494957
2-[[(5-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 65219540
N-[3-(2-bromoethoxy)propyl]-5-methyl-1-benzofuran-2-carboxamide
CID 106307633
N-(3-hydroxybutyl)-5,6-dimethyl-1-benzofuran-2-carboxamide
CID 111470191
N-(1,3-dihydroxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 65314853
N-[(2-hydroxyphenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 115598745

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide (CID 113272749) is N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)NCCC(C)Cl)cc2c1.
What is the InChIKey of N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide?
The InChIKey is VUXDXFDMYXVXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-9-3-4-12-11(7-9)8-13(18-12)14(17)16-6-5-10(2)15/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17).
What are the key properties of N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide?
N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide has a molecular weight of 265.74 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 113272749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).