1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one

C48H91N5O6 — CID 159143852

IUPAC1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CO)CC1.CC(C)(C)CC(=O)NC1CCC(CO)CC1.CC(C)(C)CC(=O)NC1CCC(O)CC1.CCc1nccn1CCC(C)(C)C
InChIInChI=1S/C13H25NO2.2C12H23NO2.C11H20N2/c1-13(2,3)8-12(16)14-11-6-4-10(9-15)5-7-11;1-12(2,3)8-11(15)13-6-4-10(9-14)5-7-13;1-12(2,3)8-11(15)13-9-4-6-10(14)7-5-9;1-5-10-12-7-9-13(10)8-6-11(2,3)4/h10-11,15H,4-9H2,1-3H3,(H,14,16);10,14H,4-9H2,1-3H3;9-10,14H,4-8H2,1-3H3,(H,13,15);7,9H,5-6,8H2,1-4H3
InChIKeyKIKXNGLMNSYAKE-UHFFFAOYSA-N
MW834.28 g/mol
LogP8.47
Rot. Bonds10

About 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one

1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 159143852) has the molecular formula C48H91N5O6 and a molecular weight of 834.28 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID159143852
Molecular FormulaC48H91N5O6
Molecular Weight834.28 g/mol
Exact Mass833.70
IUPAC Name1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CO)CC1.CC(C)(C)CC(=O)NC1CCC(CO)CC1.CC(C)(C)CC(=O)NC1CCC(O)CC1.CCc1nccn1CCC(C)(C)C
InChIInChI=1S/C13H25NO2.2C12H23NO2.C11H20N2/c1-13(2,3)8-12(16)14-11-6-4-10(9-15)5-7-11;1-12(2,3)8-11(15)13-6-4-10(9-14)5-7-13;1-12(2,3)8-11(15)13-9-4-6-10(14)7-5-9;1-5-10-12-7-9-13(10)8-6-11(2,3)4/h10-11,15H,4-9H2,1-3H3,(H,14,16);10,14H,4-9H2,1-3H3;9-10,14H,4-8H2,1-3H3,(H,13,15);7,9H,5-6,8H2,1-4H3
InChIKeyKIKXNGLMNSYAKE-UHFFFAOYSA-N
XLogP8.47
TPSA157.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.28
LogP ≤ 58.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 159143852) is 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(CO)CC1.CC(C)(C)CC(=O)NC1CCC(CO)CC1.CC(C)(C)CC(=O)NC1CCC(O)CC1.CCc1nccn1CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is KIKXNGLMNSYAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2.2C12H23NO2.C11H20N2/c1-13(2,3)8-12(16)14-11-6-4-10(9-15)5-7-11;1-12(2,3)8-11(15)13-6-4-10(9-14)5-7-13;1-12(2,3)8-11(15)13-9-4-6-10(14)7-5-9;1-5-10-12-7-9-13(10)8-6-11(2,3)4/h10-11,15H,4-9H2,1-3H3,(H,14,16);10,14H,4-9H2,1-3H3;9-10,14H,4-8H2,1-3H3,(H,13,15);7,9H,5-6,8H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 834.28 g/mol, XLogP of 8.47, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-2-ethylimidazole;N-(4-hydroxycyclohexyl)-3,3-dimethylbutanamide;N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide;1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 159143852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).