N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide

C16H22ClNO3 — CID 114303510

IUPACN-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1(CCl)CCCCC1
InChIInChI=1S/C16H22ClNO3/c1-20-12-7-6-8-13(21-2)14(12)15(19)18-16(11-17)9-4-3-5-10-16/h6-8H,3-5,9-11H2,1-2H3,(H,18,19)
InChIKeyKDIVVFWDEBKQPQ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.38
Rot. Bonds5

About N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide

N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide (PubChem CID 114303510) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide
PubChem CID114303510
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC NameN-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1(CCl)CCCCC1
InChIInChI=1S/C16H22ClNO3/c1-20-12-7-6-8-13(21-2)14(12)15(19)18-16(11-17)9-4-3-5-10-16/h6-8H,3-5,9-11H2,1-2H3,(H,18,19)
InChIKeyKDIVVFWDEBKQPQ-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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-[1-(aminomethyl)cyclopentyl]-2,6-dimethoxybenzamide
CID 63755237
2,6-dichloro-N-[1-(chloromethyl)cyclopentyl]benzamide
CID 114300519
N-[1-(chloromethyl)cyclohexyl]-3-hydroxy-4-methoxybenzamide
CID 114303315
N-[1-(chloromethyl)cyclohexyl]-3-fluoro-4-methoxybenzamide
CID 114303483
N-[1-(chloromethyl)cyclohexyl]-2,5-dimethoxybenzamide
CID 114303372
N-[1-(aminomethyl)cyclohexyl]-2-fluoro-6-methoxybenzamide
CID 65432344
2-[1-[(2-fluoro-6-methoxybenzoyl)amino]cyclopentyl]acetic acid
CID 65433607
N-[1-(chloromethyl)cyclohexyl]-2-(3-methoxyphenyl)acetamide
CID 114303437
N-[1-(chloromethyl)cyclohexyl]-2-hydroxy-4-methoxybenzamide
CID 114303332
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2,6-dimethoxybenzamide
CID 114758076
N-[1-(chloromethyl)cyclopentyl]-3-hydroxybenzamide
CID 114300478
2-[1-[(2-hydroxy-3-methoxybenzoyl)amino]cyclopentyl]acetic acid
CID 64672584

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide (CID 114303510) is N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC1(CCl)CCCCC1.
What is the InChIKey of N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide?
The InChIKey is KDIVVFWDEBKQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-20-12-7-6-8-13(21-2)14(12)15(19)18-16(11-17)9-4-3-5-10-16/h6-8H,3-5,9-11H2,1-2H3,(H,18,19).
What are the key properties of N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide?
N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide has a molecular weight of 311.81 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 114303510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).