N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide

C13H24ClNO2 — CID 106244255

IUPACN-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide
SMILESCOCC(Cl)CCNC(=O)C1(C)CCCCC1
InChIInChI=1S/C13H24ClNO2/c1-13(7-4-3-5-8-13)12(16)15-9-6-11(14)10-17-2/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyCGBOHUAQLKWRSB-UHFFFAOYSA-N
MW261.79 g/mol
LogP2.72
Rot. Bonds6

About N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide

N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide (PubChem CID 106244255) has the molecular formula C13H24ClNO2 and a molecular weight of 261.79 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide
PubChem CID106244255
Molecular FormulaC13H24ClNO2
Molecular Weight261.79 g/mol
Exact Mass261.15
IUPAC NameN-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide
SMILESCOCC(Cl)CCNC(=O)C1(C)CCCCC1
InChIInChI=1S/C13H24ClNO2/c1-13(7-4-3-5-8-13)12(16)15-9-6-11(14)10-17-2/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyCGBOHUAQLKWRSB-UHFFFAOYSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-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

N-[2-(2-chloroethoxy)ethyl]-1-methylcyclohexane-1-carboxamide
CID 106828991
N-(3-hydroxypentyl)-1-methylcyclopentane-1-carboxamide
CID 115703914
N-(1-bromo-3-methoxypropan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106184425
N-(3-chloro-4-methoxybutyl)-2-methylbutanamide
CID 106244043
N-(2-iodoethyl)-1-methylcyclohexane-1-carboxamide
CID 106829059
N-[3-(2-chloroethoxy)propyl]-1-methylcyclohexane-1-carboxamide
CID 106306814
2-[2-[(1-methylcyclohexanecarbonyl)amino]ethoxy]acetic acid
CID 106826363
N-(3-chloro-4-methoxybutyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 106243577
N-butyl-1-methylcyclohexane-1-carboxamide
CID 168924588
1-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]cyclohexane-1-carboxamide
CID 105060872
2-methyl-5-[(1-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 106826432
N-(3-aminopropyl)-1-methylcyclohexane-1-carboxamide
CID 106825990

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide (CID 106244255) is N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide is COCC(Cl)CCNC(=O)C1(C)CCCCC1.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide?
The InChIKey is CGBOHUAQLKWRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO2/c1-13(7-4-3-5-8-13)12(16)15-9-6-11(14)10-17-2/h11H,3-10H2,1-2H3,(H,15,16).
What are the key properties of N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide?
N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide has a molecular weight of 261.79 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 106244255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).