1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone

C12H17Cl2N3O — CID 114239506

IUPAC1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone
SMILESCn1c(Cl)cnc1C(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C12H17Cl2N3O/c1-16-9(13)8-15-11(16)10(14)12(18)17-6-4-2-3-5-7-17/h8,10H,2-7H2,1H3
InChIKeySWTBGINUNKSLNE-UHFFFAOYSA-N
MW290.19 g/mol
LogP2.76
Rot. Bonds2

About 1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone

1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone (PubChem CID 114239506) has the molecular formula C12H17Cl2N3O and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone
PubChem CID114239506
Molecular FormulaC12H17Cl2N3O
Molecular Weight290.19 g/mol
Exact Mass289.07
IUPAC Name1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone
SMILESCn1c(Cl)cnc1C(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C12H17Cl2N3O/c1-16-9(13)8-15-11(16)10(14)12(18)17-6-4-2-3-5-7-17/h8,10H,2-7H2,1H3
InChIKeySWTBGINUNKSLNE-UHFFFAOYSA-N
XLogP2.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.76
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

2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone
CID 62224276
1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone
CID 66130362
1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone
CID 66164349
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963
1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone
CID 114938447
2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 112696405
2-chloro-2-(3,5-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 62225924
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone
CID 62224814
1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone
CID 55047678
1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone
CID 55047727

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone (CID 114239506) is 1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone is Cn1c(Cl)cnc1C(Cl)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone?
The InChIKey is SWTBGINUNKSLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O/c1-16-9(13)8-15-11(16)10(14)12(18)17-6-4-2-3-5-7-17/h8,10H,2-7H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone?
1-(azepan-1-yl)-2-chloro-2-(5-chloro-1-methylimidazol-2-yl)ethanone has a molecular weight of 290.19 g/mol, XLogP of 2.76, 2 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-(5-chloro-1-methylimidazol-2-yl)ethanone is sourced from PubChem (CID 114239506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).