N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide

C11H20ClNO3 — CID 107847283

IUPACN-(6-chlorohexyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCCCCCCCl)C1COCCO1
InChIInChI=1S/C11H20ClNO3/c12-5-3-1-2-4-6-13-11(14)10-9-15-7-8-16-10/h10H,1-9H2,(H,13,14)
InChIKeyMMQKMLYRFJEGTB-UHFFFAOYSA-N
MW249.74 g/mol
LogP1.32
Rot. Bonds7

About N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide

N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide (PubChem CID 107847283) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(6-chlorohexyl)-1,4-dioxane-2-carboxamide
PubChem CID107847283
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC NameN-(6-chlorohexyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCCCCCCCl)C1COCCO1
InChIInChI=1S/C11H20ClNO3/c12-5-3-1-2-4-6-13-11(14)10-9-15-7-8-16-10/h10H,1-9H2,(H,13,14)
InChIKeyMMQKMLYRFJEGTB-UHFFFAOYSA-N
XLogP1.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(6-chlorohexyl)-1,4-dioxane-2-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-(6-bromohexyl)-1,4-dioxane-2-carboxamide
CID 107847920
N-(4-azidobutyl)-1,4-dioxane-2-carboxamide
CID 106386429
N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide
CID 106307776
N-[2-(cycloheptylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 81424330
N-(5-bromo-4-methylpentyl)-1,4-dioxane-2-carboxamide
CID 106157418
N-[2-(propylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 62657483
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788
N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 106131913
N-(3-hydroxy-4-methoxybutyl)-1,4-dioxane-2-carboxamide
CID 103876916
N-(2,3-dihydroxypropyl)-1,4-dioxane-2-carboxamide
CID 66175400
N-[(2-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 114301649
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide
CID 106355533

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide (CID 107847283) is N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide is O=C(NCCCCCCCl)C1COCCO1.
What is the InChIKey of N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide?
The InChIKey is MMQKMLYRFJEGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3/c12-5-3-1-2-4-6-13-11(14)10-9-15-7-8-16-10/h10H,1-9H2,(H,13,14).
What are the key properties of N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide?
N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide has a molecular weight of 249.74 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 107847283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).