N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide

C16H22ClNO2 — CID 103969532

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC2(CCl)CCCCC2)c1
InChIInChI=1S/C16H22ClNO2/c1-20-14-7-5-6-13(10-14)15(19)18-12-16(11-17)8-3-2-4-9-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,18,19)
InChIKeyJBFYYNSQCXEYQA-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.61
Rot. Bonds5

About N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide

N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide (PubChem CID 103969532) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide
PubChem CID103969532
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC2(CCl)CCCCC2)c1
InChIInChI=1S/C16H22ClNO2/c1-20-14-7-5-6-13(10-14)15(19)18-12-16(11-17)8-3-2-4-9-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,18,19)
InChIKeyJBFYYNSQCXEYQA-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.61
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-[[1-(dimethylamino)cyclohexyl]methyl]-3-methoxybenzamide;hydrochloride
CID 20994999
N-[2-[(1-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzamide
CID 122150789
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120890944
3-ethoxy-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 111446107
N-[[1-(aminomethyl)cyclopentyl]methyl]-3-propan-2-yloxybenzamide
CID 115365539
N-[[1-(bromomethyl)cyclopentyl]methyl]-3-propan-2-yloxybenzamide
CID 115364317
N-[(1-hydroxy-5,6-dimethoxy-2,3-dihydroinden-1-yl)methyl]-3-methoxybenzamide
CID 110294566
N-[[1-(chloromethyl)cyclopentyl]methyl]pyridine-3-carboxamide
CID 115364055
3,4-dichloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 115363928
1-[[[3-(3-methoxypropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544460
3-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]-4-iodobenzamide
CID 103212632
N-(1-cyanocycloheptyl)-3-methoxybenzamide
CID 60967258

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide (CID 103969532) is N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCC2(CCl)CCCCC2)c1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide?
The InChIKey is JBFYYNSQCXEYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-20-14-7-5-6-13(10-14)15(19)18-12-16(11-17)8-3-2-4-9-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,18,19).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide has a molecular weight of 295.81 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 103969532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).