1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole

C17H31N3O — CID 158819100

IUPAC1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole
SMILESCCC(C)N1CCCCCC1=O.CCC(C)n1ccnc1
InChIInChI=1S/C10H19NO.C7H12N2/c1-3-9(2)11-8-6-4-5-7-10(11)12;1-3-7(2)9-5-4-8-6-9/h9H,3-8H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyIVQHDOJAEWMCPP-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.04
Rot. Bonds4

About 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole

1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole (PubChem CID 158819100) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole.

Molecular Properties

Compound Name1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole
PubChem CID158819100
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole
SMILESCCC(C)N1CCCCCC1=O.CCC(C)n1ccnc1
InChIInChI=1S/C10H19NO.C7H12N2/c1-3-9(2)11-8-6-4-5-7-10(11)12;1-3-7(2)9-5-4-8-6-9/h9H,3-8H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyIVQHDOJAEWMCPP-UHFFFAOYSA-N
XLogP4.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole?
The IUPAC name of 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole (CID 158819100) is 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole.
What is the SMILES notation for 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole?
The canonical SMILES for 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole is CCC(C)N1CCCCCC1=O.CCC(C)n1ccnc1.
What is the InChIKey of 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole?
The InChIKey is IVQHDOJAEWMCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C7H12N2/c1-3-9(2)11-8-6-4-5-7-10(11)12;1-3-7(2)9-5-4-8-6-9/h9H,3-8H2,1-2H3;4-7H,3H2,1-2H3.
What are the key properties of 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole?
1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole has a molecular weight of 293.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole is sourced from PubChem (CID 158819100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).