1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone

C12H19N3O2 — CID 55048705

IUPAC1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
SMILESO=C(Cn1ccnc1CO)N1CCCCCC1
InChIInChI=1S/C12H19N3O2/c16-10-11-13-5-8-15(11)9-12(17)14-6-3-1-2-4-7-14/h5,8,16H,1-4,6-7,9-10H2
InChIKeyFQOJAONDFABHLK-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.78
Rot. Bonds3

About 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone

1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone (PubChem CID 55048705) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
PubChem CID55048705
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
SMILESO=C(Cn1ccnc1CO)N1CCCCCC1
InChIInChI=1S/C12H19N3O2/c16-10-11-13-5-8-15(11)9-12(17)14-6-3-1-2-4-7-14/h5,8,16H,1-4,6-7,9-10H2
InChIKeyFQOJAONDFABHLK-UHFFFAOYSA-N
XLogP0.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one
CID 114561652
2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66401124
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
1-(azepan-1-yl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethanone
CID 115944318
2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66402034
N-[[1-[2-(2-ethylimidazol-1-yl)acetyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
CID 56916459
2-[2-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 62222646
2-(2-aminoimidazol-1-yl)-1-morpholin-4-ylethanone
CID 165481917
1-(2,7-diazaspiro[4.5]decan-7-yl)-2-(2-ethylimidazol-1-yl)ethanone
CID 56746292
1-piperidin-1-yl-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90494161
2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66400366
2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone (CID 55048705) is 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone is O=C(Cn1ccnc1CO)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone?
The InChIKey is FQOJAONDFABHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c16-10-11-13-5-8-15(11)9-12(17)14-6-3-1-2-4-7-14/h5,8,16H,1-4,6-7,9-10H2.
What are the key properties of 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone?
1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone has a molecular weight of 237.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone is sourced from PubChem (CID 55048705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).