1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one

C26H35N3O — CID 143995314

IUPAC1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one
SMILESC/N=C(\C)c1ccc(C)c(C)c1.C=C(C)N/C(=C\C(C)=O)CNc1cccc(C)c1
InChIInChI=1S/C15H20N2O.C11H15N/c1-11(2)17-15(9-13(4)18)10-16-14-7-5-6-12(3)8-14;1-8-5-6-11(7-9(8)2)10(3)12-4/h5-9,16-17H,1,10H2,2-4H3;5-7H,1-4H3/b15-9-;12-10+
InChIKeyQMEJIGLCLHSQPF-CFICJORQSA-N
MW405.59 g/mol
LogP5.75
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one

1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one (PubChem CID 143995314) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one
PubChem CID143995314
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one
SMILESC/N=C(\C)c1ccc(C)c(C)c1.C=C(C)N/C(=C\C(C)=O)CNc1cccc(C)c1
InChIInChI=1S/C15H20N2O.C11H15N/c1-11(2)17-15(9-13(4)18)10-16-14-7-5-6-12(3)8-14;1-8-5-6-11(7-9(8)2)10(3)12-4/h5-9,16-17H,1,10H2,2-4H3;5-7H,1-4H3/b15-9-;12-10+
InChIKeyQMEJIGLCLHSQPF-CFICJORQSA-N
XLogP5.75
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 60679551
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2-(3-methylanilino)-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]acetamide
CID 6075641
methyl 4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]benzoate
CID 825894
3-methyl-4-[(3-methylanilino)methyl]benzamide
CID 114479536
2-(3,4-dimethylanilino)-1-(4-methylphenyl)ethanone
CID 82119902
1-(2-methoxyphenyl)-2-(3-methylanilino)ethanone
CID 94271270
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
(E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine
CID 143995367
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108541876
2-(3-methylanilino)-N-(2-methylpropylcarbamoyl)acetamide
CID 47107125
1,2-dimethyl-4-prop-1-en-2-ylbenzene;1-(2-ethylphenyl)-N-methylethanimine
CID 143784368

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one (CID 143995314) is 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one is C/N=C(\C)c1ccc(C)c(C)c1.C=C(C)N/C(=C\C(C)=O)CNc1cccc(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one?
The InChIKey is QMEJIGLCLHSQPF-CFICJORQSA-N. The full InChI is InChI=1S/C15H20N2O.C11H15N/c1-11(2)17-15(9-13(4)18)10-16-14-7-5-6-12(3)8-14;1-8-5-6-11(7-9(8)2)10(3)12-4/h5-9,16-17H,1,10H2,2-4H3;5-7H,1-4H3/b15-9-;12-10+.
What are the key properties of 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one?
1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one has a molecular weight of 405.59 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one is sourced from PubChem (CID 143995314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).