1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one

C16H25N3O — CID 79559770

IUPAC1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1cncn1C1CC1
InChIInChI=1S/C16H25N3O/c1-13(20)9-15-5-3-2-4-8-18(15)11-16-10-17-12-19(16)14-6-7-14/h10,12,14-15H,2-9,11H2,1H3
InChIKeyHHLCJSVTUOHNNE-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.94
Rot. Bonds5

About 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one

1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one (PubChem CID 79559770) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one
PubChem CID79559770
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1cncn1C1CC1
InChIInChI=1S/C16H25N3O/c1-13(20)9-15-5-3-2-4-8-18(15)11-16-10-17-12-19(16)14-6-7-14/h10,12,14-15H,2-9,11H2,1H3
InChIKeyHHLCJSVTUOHNNE-UHFFFAOYSA-N
XLogP2.94
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one (CID 79559770) is 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1Cc1cncn1C1CC1.
What is the InChIKey of 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one?
The InChIKey is HHLCJSVTUOHNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(20)9-15-5-3-2-4-8-18(15)11-16-10-17-12-19(16)14-6-7-14/h10,12,14-15H,2-9,11H2,1H3.
What are the key properties of 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one?
1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one has a molecular weight of 275.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-cyclopropylimidazol-4-yl)methyl]azepan-2-yl]propan-2-one is sourced from PubChem (CID 79559770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).