ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene

C28H40N2O — CID 143995044

IUPACethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)N/C(=C\C(C)=O)CNc1ccc(CC)cc1.C=C(C)c1ccc(C)cc1.CC
InChIInChI=1S/C16H22N2O.C10H12.C2H6/c1-5-14-6-8-15(9-7-14)17-11-16(10-13(4)19)18-12(2)3;1-8(2)10-6-4-9(3)5-7-10;1-2/h6-10,17-18H,2,5,11H2,1,3-4H3;4-7H,1H2,2-3H3;1-2H3/b16-10-;;
InChIKeyMXRKEIHJVPWYHR-FLPKAINGSA-N
MW420.64 g/mol
LogP7.31
Rot. Bonds8

About ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene

ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene (PubChem CID 143995044) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Nameethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene
PubChem CID143995044
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC Nameethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)N/C(=C\C(C)=O)CNc1ccc(CC)cc1.C=C(C)c1ccc(C)cc1.CC
InChIInChI=1S/C16H22N2O.C10H12.C2H6/c1-5-14-6-8-15(9-7-14)17-11-16(10-13(4)19)18-12(2)3;1-8(2)10-6-4-9(3)5-7-10;1-2/h6-10,17-18H,2,5,11H2,1,3-4H3;4-7H,1H2,2-3H3;1-2H3/b16-10-;;
InChIKeyMXRKEIHJVPWYHR-FLPKAINGSA-N
XLogP7.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-N-methylethanimine;(Z)-5-(3-methylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one
CID 143995314
ethane;4-ethyl-N-(4-methylphenyl)benzamide
CID 143234775
N-(4-acetylphenyl)-2-(4-ethylanilino)acetamide
CID 37465418
ethane;1-(4-methylanilino)propan-2-one
CID 143614458
1-(2,4-dimethylphenyl)-2-(4-ethylanilino)ethanone
CID 94278555
(E)-5-anilino-4-methylpent-3-en-2-one;ethane;N-[1-(4-methylphenyl)ethenyl]propan-2-imine
CID 143995367
4-methyl-N-(4-methyl-2-methylidenepent-3-enyl)aniline
CID 102363273
1-(4-bromophenyl)-2-(4-ethylanilino)ethanone
CID 110823643
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
N-(4-ethylphenyl)-3-(4-methylanilino)propanamide
CID 109034443
N-(2,4-dimethylphenyl)-2-(4-ethylanilino)acetamide
CID 7636771
N-[(Z)-1-(4-ethylphenyl)ethylideneamino]-2-(4-fluoroanilino)acetamide
CID 5416891

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene?
The IUPAC name of 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) is ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene.
What is the SMILES notation for ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene?
The canonical SMILES for ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene is C=C(C)N/C(=C\C(C)=O)CNc1ccc(CC)cc1.C=C(C)c1ccc(C)cc1.CC.
What is the InChIKey of ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene?
The InChIKey is MXRKEIHJVPWYHR-FLPKAINGSA-N. The full InChI is InChI=1S/C16H22N2O.C10H12.C2H6/c1-5-14-6-8-15(9-7-14)17-11-16(10-13(4)19)18-12(2)3;1-8(2)10-6-4-9(3)5-7-10;1-2/h6-10,17-18H,2,5,11H2,1,3-4H3;4-7H,1H2,2-3H3;1-2H3/b16-10-;;.
What are the key properties of ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene?
ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene has a molecular weight of 420.64 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-5-(4-ethylanilino)-4-(prop-1-en-2-ylamino)pent-3-en-2-one;1-methyl-4-prop-1-en-2-ylbenzene is sourced from PubChem (CID 143995044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).