[1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone

C11H17N3O2 — CID 107501335

IUPAC[1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone
SMILESNCCn1cnc(C(=O)C2CCCOC2)c1
InChIInChI=1S/C11H17N3O2/c12-3-4-14-6-10(13-8-14)11(15)9-2-1-5-16-7-9/h6,8-9H,1-5,7,12H2
InChIKeyREKIWPZSXQAJPS-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.45
Rot. Bonds4

About [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone

[1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone (PubChem CID 107501335) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone
PubChem CID107501335
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name[1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone
SMILESNCCn1cnc(C(=O)C2CCCOC2)c1
InChIInChI=1S/C11H17N3O2/c12-3-4-14-6-10(13-8-14)11(15)9-2-1-5-16-7-9/h6,8-9H,1-5,7,12H2
InChIKeyREKIWPZSXQAJPS-UHFFFAOYSA-N
XLogP0.45
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate
CID 69335328
(1-Methyl-1H-imidazol-5-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 82895191
(1,2-Dimethyl-1H-imidazol-5-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 118006250
methyl 5-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyridine-7-carboxylate
CID 156847137
1-(1H-imidazol-5-yl)-2-(oxan-4-yl)ethanone
CID 173069462
1-(1H-imidazol-5-yl)-5-methoxy-3-methylpentan-1-one
CID 173345785
1,9-Dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone
CID 82895295
(3-Methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 82895386
2,6-Dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone
CID 82895557
(3-Methylimidazol-4-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 82896118
1-(3-Methylimidazol-4-yl)-2-(oxan-4-yl)ethanone
CID 82896205
(3-Methylimidazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 82896207

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone?
The IUPAC name of [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone (CID 107501335) is [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone.
What is the SMILES notation for [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone?
The canonical SMILES for [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone is NCCn1cnc(C(=O)C2CCCOC2)c1.
What is the InChIKey of [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone?
The InChIKey is REKIWPZSXQAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-3-4-14-6-10(13-8-14)11(15)9-2-1-5-16-7-9/h6,8-9H,1-5,7,12H2.
What are the key properties of [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone?
[1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone has a molecular weight of 223.28 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone is sourced from PubChem (CID 107501335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).