N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide

C16H22ClNO3 — CID 106132134

IUPACN-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCCC(Cl)C2)c(OC)c1
InChIInChI=1S/C16H22ClNO3/c1-20-13-6-7-14(15(9-13)21-2)16(19)18-10-11-4-3-5-12(17)8-11/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyDKCIKWCCZXOSRR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.23
Rot. Bonds5

About N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide

N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide (PubChem CID 106132134) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide
PubChem CID106132134
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCCC(Cl)C2)c(OC)c1
InChIInChI=1S/C16H22ClNO3/c1-20-13-6-7-14(15(9-13)21-2)16(19)18-10-11-4-3-5-12(17)8-11/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyDKCIKWCCZXOSRR-UHFFFAOYSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminocyclohexyl)methyl]-2,4-dimethoxybenzamide
CID 106123339
4-bromo-N-[(3-chlorocyclohexyl)methyl]-2-methoxybenzamide
CID 106131969
N-[(3-chlorocyclohexyl)methyl]-2-hydroxy-3-methoxybenzamide
CID 106132057
2-methoxy-N-[[3-[[(2-methoxy-4-methylsulfanylbenzoyl)amino]methyl]cyclohexyl]methyl]-4-methylsulfanylbenzamide
CID 3134403
2-methoxy-N-[[(1R,3R)-3-[[(2-methoxybenzoyl)amino]methyl]cyclohexyl]methyl]benzamide
CID 7649857
N-[(3-aminocyclohexyl)methyl]-2-fluoro-4-methoxybenzamide
CID 106123955
5-chloro-N-[(3-chlorocyclopentyl)methyl]-2-methoxybenzamide
CID 114146911
2,4-dimethoxy-N-(2-piperidin-3-ylethyl)benzamide
CID 60894812
2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 106131826
N-[[2-(chloromethyl)cyclopentyl]methyl]-2,5-dimethoxybenzamide
CID 114306706
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,4-dimethoxybenzamide
CID 16919286
N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103691139

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide (CID 106132134) is N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NCC2CCCC(Cl)C2)c(OC)c1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide?
The InChIKey is DKCIKWCCZXOSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-20-13-6-7-14(15(9-13)21-2)16(19)18-10-11-4-3-5-12(17)8-11/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide?
N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide has a molecular weight of 311.81 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 106132134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).