1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone

C14H22ClN3O — CID 66164349

IUPAC1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone
SMILESCC(C)n1cncc1C(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C14H22ClN3O/c1-11(2)18-10-16-9-12(18)13(15)14(19)17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3
InChIKeyNQOCVNKBJSAMII-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.15
Rot. Bonds3

About 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone

1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone (PubChem CID 66164349) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone
PubChem CID66164349
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone
SMILESCC(C)n1cncc1C(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C14H22ClN3O/c1-11(2)18-10-16-9-12(18)13(15)14(19)17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3
InChIKeyNQOCVNKBJSAMII-UHFFFAOYSA-N
XLogP3.15
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone
CID 66130362
2-[5-(1-aminoethyl)imidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 114707048
2-(aminomethyl)-1-piperidin-1-yl-3-(3-propan-2-ylimidazol-4-yl)propan-1-one
CID 66131489
1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone
CID 114239506
2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone
CID 62224276
1-piperidin-1-yl-2-(5-piperidin-3-ylimidazol-1-yl)propan-1-one
CID 114707115
1-piperidin-1-yl-2-(5-pyrrolidin-2-ylimidazol-1-yl)propan-1-one
CID 114707108
2-(propan-2-ylamino)-2-(3-propan-2-ylimidazol-4-yl)acetamide
CID 66162615
2-(5-piperidin-3-ylimidazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114707049
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone
CID 114938447
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone (CID 66164349) is 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone is CC(C)n1cncc1C(Cl)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone?
The InChIKey is NQOCVNKBJSAMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-11(2)18-10-16-9-12(18)13(15)14(19)17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone?
1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone has a molecular weight of 283.80 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone is sourced from PubChem (CID 66164349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).