N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide

C15H18ClNO2 — CID 113273354

IUPACN-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1coc2ccccc12
InChIInChI=1S/C15H18ClNO2/c1-3-15(4-2,10-16)17-14(18)12-9-19-13-8-6-5-7-11(12)13/h5-9H,3-4,10H2,1-2H3,(H,17,18)
InChIKeySWEGDRDVEOVUJX-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.96
Rot. Bonds5

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

N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide (PubChem CID 113273354) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide
PubChem CID113273354
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1coc2ccccc12
InChIInChI=1S/C15H18ClNO2/c1-3-15(4-2,10-16)17-14(18)12-9-19-13-8-6-5-7-11(12)13/h5-9H,3-4,10H2,1-2H3,(H,17,18)
InChIKeySWEGDRDVEOVUJX-UHFFFAOYSA-N
XLogP3.96
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-1-benzofuran-3-carboxamide
CID 77020886
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484
N-(3-hydroxy-2-methylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 115884333
2-bromo-N-[3-(chloromethyl)pentan-3-yl]furan-3-carboxamide
CID 106856134
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
N',N'-dimethyl-1-benzofuran-3-carbohydrazide
CID 116848024
N-(2-chloropentyl)-1-benzofuran-3-carboxamide
CID 113496475
N-[(2R)-1-hydroxypropan-2-yl]-1-benzofuran-3-carboxamide
CID 79031060
N-[(2R)-1-aminopropan-2-yl]-1-benzofuran-3-carboxamide
CID 104872934
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-benzofuran-3-carboxamide
CID 115456089
N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide
CID 114304149

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide (CID 113273354) is N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide is CCC(CC)(CCl)NC(=O)c1coc2ccccc12.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide?
The InChIKey is SWEGDRDVEOVUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-3-15(4-2,10-16)17-14(18)12-9-19-13-8-6-5-7-11(12)13/h5-9H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide?
N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide has a molecular weight of 279.77 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 113273354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).