(3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane

C22H35NO — CID 144527836

IUPAC(3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane
SMILESCC.CC/C=C(/C=C(/C(C)=O)N(C)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C20H29NO.C2H6/c1-8-9-17(20(4,5)6)14-19(16(3)22)21(7)18-12-10-15(2)11-13-18;1-2/h9-14H,8H2,1-7H3;1-2H3/b17-9-,19-14-;
InChIKeyUJLNSIRNPIDVFZ-VTJOWZKMSA-N
MW329.53 g/mol
LogP6.31
Rot. Bonds5

About (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane

(3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane (PubChem CID 144527836) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane.

Molecular Properties

Compound Name(3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane
PubChem CID144527836
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name(3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane
SMILESCC.CC/C=C(/C=C(/C(C)=O)N(C)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C20H29NO.C2H6/c1-8-9-17(20(4,5)6)14-19(16(3)22)21(7)18-12-10-15(2)11-13-18;1-2/h9-14H,8H2,1-7H3;1-2H3/b17-9-,19-14-;
InChIKeyUJLNSIRNPIDVFZ-VTJOWZKMSA-N
XLogP6.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-methyl-N-(4-methylphenyl)acetamide
CID 143974566
3-(diethylamino)-N-methyl-N-(4-methylphenyl)propanamide
CID 58662059
ethane;N-ethyl-N-(4-methylphenyl)acetamide
CID 143607666
3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid
CID 60844382
3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid
CID 116537045
1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol
CID 144536831
ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one
CID 143451902
3-tert-butyl-1-methyl-1-(4-methylphenyl)urea
CID 116655410
diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
CID 135071381
3-amino-N,2,2-trimethyl-N-(4-methylphenyl)propanamide;hydrochloride
CID 119706053
2-fluoro-N,4-dimethyl-N-(4-methylphenyl)benzamide
CID 79787103
2-amino-N-methyl-N-(4-methylphenyl)acetamide
CID 22617441

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane?
The IUPAC name of (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane (CID 144527836) is (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane.
What is the SMILES notation for (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane?
The canonical SMILES for (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane is CC.CC/C=C(/C=C(/C(C)=O)N(C)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane?
The InChIKey is UJLNSIRNPIDVFZ-VTJOWZKMSA-N. The full InChI is InChI=1S/C20H29NO.C2H6/c1-8-9-17(20(4,5)6)14-19(16(3)22)21(7)18-12-10-15(2)11-13-18;1-2/h9-14H,8H2,1-7H3;1-2H3/b17-9-,19-14-;.
What are the key properties of (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane?
(3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane has a molecular weight of 329.53 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane is sourced from PubChem (CID 144527836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).