1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide

C33H46N2O — CID 143510100

IUPAC1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide
SMILESC=C(C)/C=C(/CCc1ccc(CC)c(C(=C)C)c1)c1ccccc1C.C=C(NC=O)C(C)(CC)NC
InChIInChI=1S/C25H30.C8H16N2O/c1-7-22-14-12-21(17-25(22)19(4)5)13-15-23(16-18(2)3)24-11-9-8-10-20(24)6;1-5-8(3,9-4)7(2)10-6-11/h8-12,14,16-17H,2,4,7,13,15H2,1,3,5-6H3;6,9H,2,5H2,1,3-4H3,(H,10,11)/b23-16-;
InChIKeyPLMCUPUTSXNVGV-YGCQTIHHSA-N
MW486.74 g/mol
LogP7.82
Rot. Bonds12

About 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide

1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide (PubChem CID 143510100) has the molecular formula C33H46N2O and a molecular weight of 486.74 g/mol. Its IUPAC name is 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide.

Molecular Properties

Compound Name1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide
PubChem CID143510100
Molecular FormulaC33H46N2O
Molecular Weight486.74 g/mol
Exact Mass486.36
IUPAC Name1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide
SMILESC=C(C)/C=C(/CCc1ccc(CC)c(C(=C)C)c1)c1ccccc1C.C=C(NC=O)C(C)(CC)NC
InChIInChI=1S/C25H30.C8H16N2O/c1-7-22-14-12-21(17-25(22)19(4)5)13-15-23(16-18(2)3)24-11-9-8-10-20(24)6;1-5-8(3,9-4)7(2)10-6-11/h8-12,14,16-17H,2,4,7,13,15H2,1,3,5-6H3;6,9H,2,5H2,1,3-4H3,(H,10,11)/b23-16-;
InChIKeyPLMCUPUTSXNVGV-YGCQTIHHSA-N
XLogP7.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[6-methyl-2-[2-(2-methylphenyl)ethyl]hept-6-enyl]-2-prop-1-en-2-ylbenzene
CID 176975102
2-buta-2,3-dien-2-yl-1-ethyl-4-[(3Z)-5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hexa-3,5-dienyl]benzene
CID 143183807
4-(2-cyclopropylethyl)-1-ethyl-2-prop-1-en-2-ylbenzene
CID 143183881
(Z)-4-methyl-6-(2-methylphenyl)-4-(2-methylprop-2-enylamino)oct-6-en-3-one
CID 142003040
(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine
CID 143995489
ethene;1-methyl-2-prop-1-en-2-ylbenzene
CID 142947701
N'-[4-(3,4-dichlorophenyl)butanoyl]-2-methylbenzohydrazide
CID 55822719
(3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine
CID 145498004
2-[4-(3,4-dimethylphenyl)butanoylamino]-N-methylbenzamide
CID 110606651
1-benzyl-2-prop-1-en-2-ylbenzene
CID 12535340
N-[1-(5-butyl-2-methylphenyl)ethenyl]-N,2-dimethylaniline;heptan-3-one
CID 143816182
1-ethyl-4-methoxy-2-prop-1-en-2-ylbenzene
CID 70233927

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide?
The IUPAC name of 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide (CID 143510100) is 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide.
What is the SMILES notation for 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide?
The canonical SMILES for 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide is C=C(C)/C=C(/CCc1ccc(CC)c(C(=C)C)c1)c1ccccc1C.C=C(NC=O)C(C)(CC)NC.
What is the InChIKey of 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide?
The InChIKey is PLMCUPUTSXNVGV-YGCQTIHHSA-N. The full InChI is InChI=1S/C25H30.C8H16N2O/c1-7-22-14-12-21(17-25(22)19(4)5)13-15-23(16-18(2)3)24-11-9-8-10-20(24)6;1-5-8(3,9-4)7(2)10-6-11/h8-12,14,16-17H,2,4,7,13,15H2,1,3,5-6H3;6,9H,2,5H2,1,3-4H3,(H,10,11)/b23-16-;.
What are the key properties of 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide?
1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide has a molecular weight of 486.74 g/mol, XLogP of 7.82, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3Z)-5-methyl-3-(2-methylphenyl)hexa-3,5-dienyl]-2-prop-1-en-2-ylbenzene;N-[3-methyl-3-(methylamino)pent-1-en-2-yl]formamide is sourced from PubChem (CID 143510100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).