N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine

C21H33N3 — CID 134485767

IUPACN-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine
SMILESC=CCC1C(CCNC=C)CCN1/C(C)=C(\C=C/C)C(/C)=N/C=C
InChIInChI=1S/C21H33N3/c1-7-11-20(17(5)23-10-4)18(6)24-16-14-19(13-15-22-9-3)21(24)12-8-2/h7-11,19,21-22H,2-4,12-16H2,1,5-6H3/b11-7-,20-18+,23-17+
InChIKeyKKDWYOQTZFZCIC-NUGLLFIOSA-N
MW327.52 g/mol
LogP4.83
Rot. Bonds10

About N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine

N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine (PubChem CID 134485767) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound NameN-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine
PubChem CID134485767
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC NameN-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine
SMILESC=CCC1C(CCNC=C)CCN1/C(C)=C(\C=C/C)C(/C)=N/C=C
InChIInChI=1S/C21H33N3/c1-7-11-20(17(5)23-10-4)18(6)24-16-14-19(13-15-22-9-3)21(24)12-8-2/h7-11,19,21-22H,2-4,12-16H2,1,5-6H3/b11-7-,20-18+,23-17+
InChIKeyKKDWYOQTZFZCIC-NUGLLFIOSA-N
XLogP4.83
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trimethyl-5-[5-(1,2,3-trimethyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)pent-4-enylidene]pyrrolidine
CID 53730434
(2R)-3-[(Z)-2-aminoprop-1-enyl]imino-N-[1-[2-[(2E,4Z,7Z)-6-methylidenenona-2,4,7-trien-2-yl]cyclopropyl]ethenyl]pent-4-en-2-amine
CID 88998058
(2Z,4Z)-5-cyclohex-2-en-1-yl-1-N-[5-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-1,4-diamine
CID 89531193
(Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine
CID 126662979
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705
2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole
CID 139419064
butane;(4Z)-1-(4,5-dimethylpyrrolidin-3-yl)-3-propan-2-ylidene-N-prop-1-en-2-ylhepta-4,6-dien-2-imine;ethane
CID 141901858
(3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane
CID 143345758
ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine
CID 145086369
N-[1-[4-(N-cyclopropyl-C-methylcarbonimidoyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2,3-dimethyloct-7-en-1-amine
CID 156120416
(2Z,4Z)-4-[N-methyl-C-[(5-methylcyclohepten-1-yl)methyl]carbonimidoyl]-N-prop-2-enylhexa-2,4-dien-3-amine
CID 156185656
2-[4-(5-aminopentan-2-yl)cyclohexa-2,4-dien-1-yl]-5-cyclohex-3-en-1-yl-N,N-dimethyl-2H-pyrrol-4-amine
CID 156316101

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine?
The IUPAC name of N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine (CID 134485767) is N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine.
What is the SMILES notation for N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine?
The canonical SMILES for N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine is C=CCC1C(CCNC=C)CCN1/C(C)=C(\C=C/C)C(/C)=N/C=C.
What is the InChIKey of N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine?
The InChIKey is KKDWYOQTZFZCIC-NUGLLFIOSA-N. The full InChI is InChI=1S/C21H33N3/c1-7-11-20(17(5)23-10-4)18(6)24-16-14-19(13-15-22-9-3)21(24)12-8-2/h7-11,19,21-22H,2-4,12-16H2,1,5-6H3/b11-7-,20-18+,23-17+.
What are the key properties of N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine?
N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine has a molecular weight of 327.52 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 134485767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).