N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide

C13H22ClNO2 — CID 106132213

IUPACN-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)C1CCOCC1
InChIInChI=1S/C13H22ClNO2/c14-12-3-1-2-10(8-12)9-15-13(16)11-4-6-17-7-5-11/h10-12H,1-9H2,(H,15,16)
InChIKeyCQTDGIGRRKEZII-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.33
Rot. Bonds3

About N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide

N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide (PubChem CID 106132213) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide
PubChem CID106132213
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC NameN-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)C1CCOCC1
InChIInChI=1S/C13H22ClNO2/c14-12-3-1-2-10(8-12)9-15-13(16)11-4-6-17-7-5-11/h10-12H,1-9H2,(H,15,16)
InChIKeyCQTDGIGRRKEZII-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.33
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-[(3-chlorocyclohexyl)methyl]cyclobutanecarboxamide
CID 106132228
N-[(3-aminocyclohexyl)methyl]oxane-4-carboxamide
CID 106123693
N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 106131913
N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide
CID 106131848
N-[(4-chlorocyclohexyl)methyl]oxolane-3-carboxamide
CID 106133423
N-(cyclobutylmethyl)cyclopropanecarboxamide
CID 60757387
N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide
CID 106131966
3-(2-aminoethyl)-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
CID 63707789
N-[(3-bromocyclobutyl)methyl]cyclobutanecarboxamide
CID 165454239
N-[(3-chlorocyclohexyl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 106132007
N-[(3-chlorocyclopentyl)methyl]-5-methyloxolane-3-carboxamide
CID 106127038
N-[[4-[(cyclopentanecarbonylamino)methyl]cyclohexyl]methyl]cyclopentanecarboxamide
CID 125471839

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide (CID 106132213) is N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide is O=C(NCC1CCCC(Cl)C1)C1CCOCC1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide?
The InChIKey is CQTDGIGRRKEZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO2/c14-12-3-1-2-10(8-12)9-15-13(16)11-4-6-17-7-5-11/h10-12H,1-9H2,(H,15,16).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide?
N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide has a molecular weight of 259.78 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 106132213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).