ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide

C11H19N3O2 — CID 91438174

IUPACethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide
SMILESCC.CON(C)C(=O)/C=C/c1cn(C)cn1
InChIInChI=1S/C9H13N3O2.C2H6/c1-11-6-8(10-7-11)4-5-9(13)12(2)14-3;1-2/h4-7H,1-3H3;1-2H3/b5-4+;
InChIKeyCGVWZZHLDFKFKR-FXRZFVDSSA-N
MW225.29 g/mol
LogP1.48
Rot. Bonds3

About ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide

ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide (PubChem CID 91438174) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Nameethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide
PubChem CID91438174
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide
SMILESCC.CON(C)C(=O)/C=C/c1cn(C)cn1
InChIInChI=1S/C9H13N3O2.C2H6/c1-11-6-8(10-7-11)4-5-9(13)12(2)14-3;1-2/h4-7H,1-3H3;1-2H3/b5-4+;
InChIKeyCGVWZZHLDFKFKR-FXRZFVDSSA-N
XLogP1.48
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methanamine, N-(3-(1-methyl-2-nitro-1H-imidazol-5-yl)-2-propenylidene)-, N-oxide, (E)-
CID 6446537
2-Propenoic acid, 3-(1-methyl-2-nitro-1H-imidazol-5-yl)-, methyl ester, (E)-
CID 6045739
Nitrone, N,alpha-dimethyl-alpha-((1-methyl-2-nitro-1H-imidazol-5-yl)vinyl)-
CID 6434682
1H-Imidazole, 5-(2-acetylvinyl)-1-methyl-2-nitro-
CID 6446853
2-Propenoic acid, 3-(1-methyl-1H-imidazol-5-yl)-, (E)-
CID 22111485
(2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoic acid hydrochloride
CID 67590957
N(tele)-methyl-trans-urocanate
CID 22342672
(E)-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-enal
CID 12348470
(1E,4E)-1,5-bis(3-methylimidazol-4-yl)penta-1,4-dien-3-one
CID 122177396
3-(1-Methyl-1H-imidazol-4-yl)acrylic acid
CID 11084060
5H-Pyrrolo[1,2-c]imidazol-5-one
CID 13774094
2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide
CID 66640194

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide?
The IUPAC name of ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide (CID 91438174) is ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide.
What is the SMILES notation for ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide?
The canonical SMILES for ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide is CC.CON(C)C(=O)/C=C/c1cn(C)cn1.
What is the InChIKey of ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide?
The InChIKey is CGVWZZHLDFKFKR-FXRZFVDSSA-N. The full InChI is InChI=1S/C9H13N3O2.C2H6/c1-11-6-8(10-7-11)4-5-9(13)12(2)14-3;1-2/h4-7H,1-3H3;1-2H3/b5-4+;.
What are the key properties of ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide?
ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide has a molecular weight of 225.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide is sourced from PubChem (CID 91438174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).