(E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine

C26H36N2O — CID 143995367

IUPAC(E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine
SMILESC=C(N=C(C)C)c1ccc(C)cc1.CC.CC(=O)/C=C(\C)CNc1ccccc1
InChIInChI=1S/C12H15NO.C12H15N.C2H6/c1-10(8-11(2)14)9-13-12-6-4-3-5-7-12;1-9(2)13-11(4)12-7-5-10(3)6-8-12;1-2/h3-8,13H,9H2,1-2H3;5-8H,4H2,1-3H3;1-2H3/b10-8+;;
InChIKeyDIOUMBXVYZJUAE-PIHABLKOSA-N
MW392.59 g/mol
LogP7.11
Rot. Bonds6

About (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine

(E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine (PubChem CID 143995367) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine.

Molecular Properties

Compound Name(E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine
PubChem CID143995367
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name(E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine
SMILESC=C(N=C(C)C)c1ccc(C)cc1.CC.CC(=O)/C=C(\C)CNc1ccccc1
InChIInChI=1S/C12H15NO.C12H15N.C2H6/c1-10(8-11(2)14)9-13-12-6-4-3-5-7-12;1-9(2)13-11(4)12-7-5-10(3)6-8-12;1-2/h3-8,13H,9H2,1-2H3;5-8H,4H2,1-3H3;1-2H3/b10-8+;;
InChIKeyDIOUMBXVYZJUAE-PIHABLKOSA-N
XLogP7.11
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-anilino-4-methylpent-3-en-2-one
CID 143995368
ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene
CID 143995044
2-(4-methylanilino)-1-phenylethanone
CID 4230722
ethane;1-(4-methylanilino)propan-2-one
CID 143614458
4-methyl-N-(4-methyl-2-methylidenepent-3-enyl)aniline
CID 102363273
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284
N-(2-methylprop-2-enyl)aniline;hydrochloride
CID 86147547
N-(benzylideneamino)-2-(4-methylanilino)acetamide
CID 689462
2-(4-methylanilino)-N-(1-phenylethyl)acetamide
CID 54814142
(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid
CID 103233899
4-(anilinomethyl)-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 19579885
N-(2-anilino-2-oxoethyl)-4-methylbenzamide
CID 4010991

Frequently Asked Questions

What is the IUPAC name of (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine?
The IUPAC name of (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine (CID 143995367) is (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine.
What is the SMILES notation for (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine?
The canonical SMILES for (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine is C=C(N=C(C)C)c1ccc(C)cc1.CC.CC(=O)/C=C(\C)CNc1ccccc1.
What is the InChIKey of (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine?
The InChIKey is DIOUMBXVYZJUAE-PIHABLKOSA-N. The full InChI is InChI=1S/C12H15NO.C12H15N.C2H6/c1-10(8-11(2)14)9-13-12-6-4-3-5-7-12;1-9(2)13-11(4)12-7-5-10(3)6-8-12;1-2/h3-8,13H,9H2,1-2H3;5-8H,4H2,1-3H3;1-2H3/b10-8+;;.
What are the key properties of (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine?
(E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine has a molecular weight of 392.59 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine is sourced from PubChem (CID 143995367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).