(2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone

C13H16N2O — CID 11806109

IUPAC(2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)/C=C2\NCCN2C)cc1
InChIInChI=1S/C13H16N2O/c1-10-3-5-11(6-4-10)12(16)9-13-14-7-8-15(13)2/h3-6,9,14H,7-8H2,1-2H3/b13-9+
InChIKeyXGZBKLRDOQKFOV-UKTHLTGXSA-N
MW216.28 g/mol
LogP1.55
Rot. Bonds2

About (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone

(2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone (PubChem CID 11806109) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name(2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone
PubChem CID11806109
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)/C=C2\NCCN2C)cc1
InChIInChI=1S/C13H16N2O/c1-10-3-5-11(6-4-10)12(16)9-13-14-7-8-15(13)2/h3-6,9,14H,7-8H2,1-2H3/b13-9+
InChIKeyXGZBKLRDOQKFOV-UKTHLTGXSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethanone, 2-(2-imidazolidinylidene)-1-phenyl-
CID 821546
1-(4-Fluoro-phenyl)-2-imidazolidin-2-ylidene-ethanone
CID 11217994
(2E)-2-(1-hydroxy-4,5,5-trimethylimidazolidin-2-ylidene)-1-phenylethanone
CID 5389116
(2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione
CID 44565564
1,3-Diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione
CID 44565594
Ethanone, 1-phenyl-2-(tetrahydro-2(1H)-pyrimidinylidene)-
CID 359959
8-benzoyl-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-one
CID 10331855
1-(4-Methylphenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744467
7-(4-Methyl-benzoyl)-1,2,3,6-tetrahydro-pyrrolo[1,2-a]imidazol-5-one
CID 14265739
tert-butyl (2E)-2-phenacylideneimidazolidine-1-carboxylate
CID 21608204
ethyl 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]acetate
CID 101676385
2-(4-Methylbenzoylmethylene)hexahydropyrimidine
CID 10560683

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone?
The IUPAC name of (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone (CID 11806109) is (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone?
The canonical SMILES for (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)/C=C2\NCCN2C)cc1.
What is the InChIKey of (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone?
The InChIKey is XGZBKLRDOQKFOV-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-3-5-11(6-4-10)12(16)9-13-14-7-8-15(13)2/h3-6,9,14H,7-8H2,1-2H3/b13-9+.
What are the key properties of (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone?
(2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone has a molecular weight of 216.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 11806109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).