3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane

C29H50N2O — CID 143973346

IUPAC3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane
SMILESC=CC1=C(C2=C(C)N(CCC)/C(=C/C=C\C)C2C)CCC1=O.CC.CCCCCN(C)C
InChIInChI=1S/C20H27NO.C7H17N.C2H6/c1-6-9-10-18-14(4)20(15(5)21(18)13-7-2)17-11-12-19(22)16(17)8-3;1-4-5-6-7-8(2)3;1-2/h6,8-10,14H,3,7,11-13H2,1-2,4-5H3;4-7H2,1-3H3;1-2H3/b9-6-,18-10+;;
InChIKeyNYTATOYPNQOHSB-MYZBNBTHSA-N
MW442.73 g/mol
LogP7.69
Rot. Bonds9

About 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane

3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane (PubChem CID 143973346) has the molecular formula C29H50N2O and a molecular weight of 442.73 g/mol. Its IUPAC name is 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane.

Molecular Properties

Compound Name3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane
PubChem CID143973346
Molecular FormulaC29H50N2O
Molecular Weight442.73 g/mol
Exact Mass442.39
IUPAC Name3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane
SMILESC=CC1=C(C2=C(C)N(CCC)/C(=C/C=C\C)C2C)CCC1=O.CC.CCCCCN(C)C
InChIInChI=1S/C20H27NO.C7H17N.C2H6/c1-6-9-10-18-14(4)20(15(5)21(18)13-7-2)17-11-12-19(22)16(17)8-3;1-4-5-6-7-8(2)3;1-2/h6,8-10,14H,3,7,11-13H2,1-2,4-5H3;4-7H2,1-3H3;1-2H3/b9-6-,18-10+;;
InChIKeyNYTATOYPNQOHSB-MYZBNBTHSA-N
XLogP7.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane with MolForge

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Related Compounds

1-[4-(6,7-Dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one
CID 123532213
(5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione
CID 130327941
(3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one
CID 135211119
3-Ethenyl-2-[ethenyl(methyl)amino]-4,5-dimethyl-6-(8-methylnon-7-enyl)cyclohept-2-en-1-one
CID 141833960
(Z)-4-[ethyl(methyl)amino]-1-[4-[ethyl(methyl)amino]-5-methylcyclohexa-1,3-dien-1-yl]but-3-en-1-one
CID 156262141
(2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one
CID 163490391
3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one
CID 143973347

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane?
The IUPAC name of 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane (CID 143973346) is 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane.
What is the SMILES notation for 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane?
The canonical SMILES for 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane is C=CC1=C(C2=C(C)N(CCC)/C(=C/C=C\C)C2C)CCC1=O.CC.CCCCCN(C)C.
What is the InChIKey of 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane?
The InChIKey is NYTATOYPNQOHSB-MYZBNBTHSA-N. The full InChI is InChI=1S/C20H27NO.C7H17N.C2H6/c1-6-9-10-18-14(4)20(15(5)21(18)13-7-2)17-11-12-19(22)16(17)8-3;1-4-5-6-7-8(2)3;1-2/h6,8-10,14H,3,7,11-13H2,1-2,4-5H3;4-7H2,1-3H3;1-2H3/b9-6-,18-10+;;.
What are the key properties of 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane?
3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane has a molecular weight of 442.73 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(Z)-but-2-enylidene]-3,5-dimethyl-1-propyl-3H-pyrrol-4-yl]-2-ethenylcyclopent-2-en-1-one;N,N-dimethylpentan-1-amine;ethane is sourced from PubChem (CID 143973346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).