2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone

C13H22N4O — CID 79983238

IUPAC2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone
SMILESNCCc1cn(CC(=O)N2CCCCCC2)cn1
InChIInChI=1S/C13H22N4O/c14-6-5-12-9-16(11-15-12)10-13(18)17-7-3-1-2-4-8-17/h9,11H,1-8,10,14H2
InChIKeyGKPBEYASXDNWKL-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.79
Rot. Bonds4

About 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone

2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone (PubChem CID 79983238) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone
PubChem CID79983238
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone
SMILESNCCc1cn(CC(=O)N2CCCCCC2)cn1
InChIInChI=1S/C13H22N4O/c14-6-5-12-9-16(11-15-12)10-13(18)17-7-3-1-2-4-8-17/h9,11H,1-8,10,14H2
InChIKeyGKPBEYASXDNWKL-UHFFFAOYSA-N
XLogP0.79
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-aminoethyl)imidazol-1-yl]-3-piperidin-1-ylpropan-1-one
CID 112532334
cyclohexyl 2-[4-(2-aminoethyl)imidazol-1-yl]acetate;sulfuric acid
CID 66631016
[4-(2-aminoethyl)imidazol-1-yl]methanol
CID 175329760
1-(4-methylpiperazin-1-yl)-2-[4-[(propan-2-ylamino)methyl]imidazol-1-yl]ethanone
CID 106719508
2-[3-(aminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66407285
2-(1-ethylimidazol-4-yl)ethanamine;dihydrochloride
CID 122129869
2-(1-but-3-ynylimidazol-4-yl)ethanamine
CID 79982811
2-[1-(methoxymethyl)imidazol-4-yl]ethanamine
CID 106720976
4-amino-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107344226
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid
CID 106717027
[1-(2-piperidin-1-ylethyl)imidazol-4-yl]methanamine
CID 106718060
2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66400366

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone (CID 79983238) is 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone is NCCc1cn(CC(=O)N2CCCCCC2)cn1.
What is the InChIKey of 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone?
The InChIKey is GKPBEYASXDNWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c14-6-5-12-9-16(11-15-12)10-13(18)17-7-3-1-2-4-8-17/h9,11H,1-8,10,14H2.
What are the key properties of 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone?
2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone has a molecular weight of 250.35 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)imidazol-1-yl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 79983238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).