N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide

C12H20ClNO3 — CID 106131913

IUPACN-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)C1COCCO1
InChIInChI=1S/C12H20ClNO3/c13-10-3-1-2-9(6-10)7-14-12(15)11-8-16-4-5-17-11/h9-11H,1-8H2,(H,14,15)
InChIKeyOQKKEPWSJYBAEH-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.32
Rot. Bonds3

About N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide

N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide (PubChem CID 106131913) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
PubChem CID106131913
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)C1COCCO1
InChIInChI=1S/C12H20ClNO3/c13-10-3-1-2-9(6-10)7-14-12(15)11-8-16-4-5-17-11/h9-11H,1-8H2,(H,14,15)
InChIKeyOQKKEPWSJYBAEH-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-[(3-hydroxycyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 113241320
N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide
CID 106132213
N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 114301649
N-[(3-chlorocyclohexyl)methyl]cyclobutanecarboxamide
CID 106132228
N-[(2-hydroxycyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 64911345
N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide
CID 106131966
N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide
CID 107847283
N-(2-piperidin-3-ylethyl)-1,4-dioxane-2-carboxamide
CID 62799919
N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide
CID 106131848
N-[2-(cycloheptylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 81424330
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788
N-[(3-chlorocyclohexyl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 106132007

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide (CID 106131913) is N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide is O=C(NCC1CCCC(Cl)C1)C1COCCO1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is OQKKEPWSJYBAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c13-10-3-1-2-9(6-10)7-14-12(15)11-8-16-4-5-17-11/h9-11H,1-8H2,(H,14,15).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide?
N-[(3-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-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 106131913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).