N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide

C12H22ClNO3 — CID 106355533

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)C1COCCO1
InChIInChI=1S/C12H22ClNO3/c1-12(2,3)10(4-5-13)14-11(15)9-8-16-6-7-17-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyVDYKHTTWNPRNGK-UHFFFAOYSA-N
MW263.76 g/mol
LogP1.56
Rot. Bonds4

About N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide

N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide (PubChem CID 106355533) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide
PubChem CID106355533
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)C1COCCO1
InChIInChI=1S/C12H22ClNO3/c1-12(2,3)10(4-5-13)14-11(15)9-8-16-6-7-17-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyVDYKHTTWNPRNGK-UHFFFAOYSA-N
XLogP1.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 51.56
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

3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid
CID 146135383
N-(1-chloro-4,4-dimethylpentan-3-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 106355594
N-[(2R)-1-hydroxypropan-2-yl]-1,4-dioxane-2-carboxamide
CID 79028059
N-(1-amino-4-methylpentan-3-yl)-1,4-dioxane-2-carboxamide
CID 106356890
N-(1-chloro-4,4-dimethylpentan-3-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 106355698
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788
N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 114177886
N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide
CID 107847283
(2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 114004692
N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-2-carboxamide
CID 106355814
N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide
CID 106355862
1-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(oxolan-3-yl)urea
CID 104929916

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide (CID 106355533) is N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide is CC(C)(C)C(CCCl)NC(=O)C1COCCO1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is VDYKHTTWNPRNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO3/c1-12(2,3)10(4-5-13)14-11(15)9-8-16-6-7-17-9/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 263.76 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 106355533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).