1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone

C14H22ClN3O — CID 66130362

IUPAC1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone
SMILESCCCn1cncc1C(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C14H22ClN3O/c1-2-7-18-11-16-10-12(18)13(15)14(19)17-8-5-3-4-6-9-17/h10-11,13H,2-9H2,1H3
InChIKeyRTRLMIBXIMDDTE-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.98
Rot. Bonds4

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

1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone (PubChem CID 66130362) 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-propylimidazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone
PubChem CID66130362
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone
SMILESCCCn1cncc1C(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C14H22ClN3O/c1-2-7-18-11-16-10-12(18)13(15)14(19)17-8-5-3-4-6-9-17/h10-11,13H,2-9H2,1H3
InChIKeyRTRLMIBXIMDDTE-UHFFFAOYSA-N
XLogP2.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.98
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-propan-2-ylimidazol-4-yl)ethanone
CID 66164349
2-chloro-N-cyclohexyl-2-(3-propylimidazol-4-yl)acetamide
CID 66129560
1-piperidin-1-yl-2-[(3-propylimidazol-4-yl)methylamino]propan-1-one
CID 66130168
3-[5-[(1R)-1-aminopropyl]imidazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 104943658
3-propylimidazole-4-carboxylic acid
CID 45082087
2-[5-(1-aminoethyl)imidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 114707048
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
2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
2-(cyclopropylamino)-2-(3-propylimidazol-4-yl)acetamide
CID 66131418
2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
2-[methyl-[(4-propyl-1,2,4-triazol-3-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 131914115

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone (CID 66130362) is 1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone is CCCn1cncc1C(Cl)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone?
The InChIKey is RTRLMIBXIMDDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-2-7-18-11-16-10-12(18)13(15)14(19)17-8-5-3-4-6-9-17/h10-11,13H,2-9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone?
1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone has a molecular weight of 283.80 g/mol, XLogP of 2.98, 4 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-propylimidazol-4-yl)ethanone is sourced from PubChem (CID 66130362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).