N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide

C12H20ClNO3 — CID 114301649

IUPACN-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(NCC1CCCCC1Cl)C1COCCO1
InChIInChI=1S/C12H20ClNO3/c13-10-4-2-1-3-9(10)7-14-12(15)11-8-16-5-6-17-11/h9-11H,1-8H2,(H,14,15)
InChIKeyLOIQOPSCECJODD-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.32
Rot. Bonds3

About N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide

N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide (PubChem CID 114301649) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
PubChem CID114301649
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(NCC1CCCCC1Cl)C1COCCO1
InChIInChI=1S/C12H20ClNO3/c13-10-4-2-1-3-9(10)7-14-12(15)11-8-16-5-6-17-11/h9-11H,1-8H2,(H,14,15)
InChIKeyLOIQOPSCECJODD-UHFFFAOYSA-N
XLogP1.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.32
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-[(2-hydroxycyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 64911345
N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 106131913
N-[(2-chlorocyclohexyl)methyl]cyclopentanecarboxamide
CID 114301412
N-[(3-hydroxycyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 113241320
N-[(2-chlorocyclohexyl)methyl]-2,4,5-trimethyloxolane-3-carboxamide
CID 113272704
N-[2-(cycloheptylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 81424330
N-[(2-chlorocyclopentyl)methyl]-2-methyloxolane-3-carboxamide
CID 114303020
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788
N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide
CID 107847283
N-(2-amino-2-cyclopropylethyl)-1,4-dioxane-2-carboxamide
CID 63766496
N-[(2-chlorocyclopentyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003247
N-(2,3-dihydroxypropyl)-1,4-dioxane-2-carboxamide
CID 66175400

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide (CID 114301649) is N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide is O=C(NCC1CCCCC1Cl)C1COCCO1.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is LOIQOPSCECJODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c13-10-4-2-1-3-9(10)7-14-12(15)11-8-16-5-6-17-11/h9-11H,1-8H2,(H,14,15).
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide?
N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 261.75 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 114301649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).