N-(3-chlorobutyl)-2,4-dimethoxybenzamide

C13H18ClNO3 — CID 114301807

IUPACN-(3-chlorobutyl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCC(C)Cl)c(OC)c1
InChIInChI=1S/C13H18ClNO3/c1-9(14)6-7-15-13(16)11-5-4-10(17-2)8-12(11)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyFDOSUUFWEJFPMB-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.45
Rot. Bonds6

About N-(3-chlorobutyl)-2,4-dimethoxybenzamide

N-(3-chlorobutyl)-2,4-dimethoxybenzamide (PubChem CID 114301807) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is N-(3-chlorobutyl)-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-2,4-dimethoxybenzamide
PubChem CID114301807
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-(3-chlorobutyl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCC(C)Cl)c(OC)c1
InChIInChI=1S/C13H18ClNO3/c1-9(14)6-7-15-13(16)11-5-4-10(17-2)8-12(11)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyFDOSUUFWEJFPMB-UHFFFAOYSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-chlorobutyl)-2,4-dimethoxybenzamide 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

N-(4-chloropentyl)-2,4-dimethoxybenzamide
CID 106129758
N-(3-hydroxy-4-methoxybutyl)-2,4-dimethoxybenzamide
CID 103877168
N-(2-hydroxyethyl)-2,4-dimethoxybenzamide
CID 43389009
N-[8-[(2,4-dimethoxybenzoyl)amino]octyl]-2,4-dimethoxybenzamide
CID 3517424
N-[6-[(2,4-dimethoxybenzoyl)amino]hexyl]-2,4-dimethoxybenzamide
CID 4051354
N-(3-hydroxypropyl)-2,4-dimethoxybenzamide
CID 43390013
2,4-dimethoxy-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7974411
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4-dimethoxybenzamide
CID 121133086
N-[2-(2-hydroxyethoxy)ethyl]-2,4-dimethoxybenzamide
CID 60654650
N-[3-(ethylamino)propyl]-2,4-dimethoxybenzamide
CID 43601745
ethyl 3-[(2,4-dimethoxybenzoyl)amino]propanoate
CID 47437682

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-2,4-dimethoxybenzamide?
The IUPAC name of N-(3-chlorobutyl)-2,4-dimethoxybenzamide (CID 114301807) is N-(3-chlorobutyl)-2,4-dimethoxybenzamide.
What is the SMILES notation for N-(3-chlorobutyl)-2,4-dimethoxybenzamide?
The canonical SMILES for N-(3-chlorobutyl)-2,4-dimethoxybenzamide is COc1ccc(C(=O)NCCC(C)Cl)c(OC)c1.
What is the InChIKey of N-(3-chlorobutyl)-2,4-dimethoxybenzamide?
The InChIKey is FDOSUUFWEJFPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9(14)6-7-15-13(16)11-5-4-10(17-2)8-12(11)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of N-(3-chlorobutyl)-2,4-dimethoxybenzamide?
N-(3-chlorobutyl)-2,4-dimethoxybenzamide has a molecular weight of 271.74 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-2,4-dimethoxybenzamide is sourced from PubChem (CID 114301807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).