3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one

C13H19N3O — CID 1493347

IUPAC3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCc2cnc[nH]2)C1
InChIInChI=1S/C13H19N3O/c1-13(2)6-11(5-12(17)7-13)15-4-3-10-8-14-9-16-10/h5,8-9,15H,3-4,6-7H2,1-2H3,(H,14,16)
InChIKeyQGEAJDQFUGUVLF-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.81
Rot. Bonds4

About 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one

3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 1493347) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID1493347
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCc2cnc[nH]2)C1
InChIInChI=1S/C13H19N3O/c1-13(2)6-11(5-12(17)7-13)15-4-3-10-8-14-9-16-10/h5,8-9,15H,3-4,6-7H2,1-2H3,(H,14,16)
InChIKeyQGEAJDQFUGUVLF-UHFFFAOYSA-N
XLogP1.81
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1H-imidazol-5-yl)ethylamino]-1,1-dimethylfuro[3,4-c]pyridin-3-one
CID 71524441
N-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658816
2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethyl-(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium
CID 163669649
N'-[2-(1H-imidazol-5-yl)ethyl]-N-methylethane-1,2-diamine
CID 102056012
N'-[2-(1H-imidazol-5-yl)ethyl]acetohydrazide
CID 70309768
N-[2-(1H-imidazol-5-yl)ethyl]-1,4-dimethylpiperidine-4-carboxamide
CID 74237071
3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 65231716
3-(1H-imidazol-5-yl)-N-methylpropan-1-amine
CID 19776442
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
5-(ethylamino)-N-[2-(1H-imidazol-5-yl)ethyl]pyrazine-2-carboxamide
CID 107375934

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one (CID 1493347) is 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCCc2cnc[nH]2)C1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is QGEAJDQFUGUVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-13(2)6-11(5-12(17)7-13)15-4-3-10-8-14-9-16-10/h5,8-9,15H,3-4,6-7H2,1-2H3,(H,14,16).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 233.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 1493347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).