2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine

C20H34N2 — CID 134286359

IUPAC2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine
SMILESC=C/C=C\C1=C(C=C)C(CC)(CCNCC)CN1C(C)CC
InChIInChI=1S/C20H34N2/c1-7-12-13-19-18(9-3)20(10-4,14-15-21-11-5)16-22(19)17(6)8-2/h7,9,12-13,17,21H,1,3,8,10-11,14-16H2,2,4-6H3/b13-12-
InChIKeyDHIKFWPPXNGBGC-SEYXRHQNSA-N
MW302.51 g/mol
LogP4.68
Rot. Bonds10

About 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine

2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine (PubChem CID 134286359) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine
PubChem CID134286359
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine
SMILESC=C/C=C\C1=C(C=C)C(CC)(CCNCC)CN1C(C)CC
InChIInChI=1S/C20H34N2/c1-7-12-13-19-18(9-3)20(10-4,14-15-21-11-5)16-22(19)17(6)8-2/h7,9,12-13,17,21H,1,3,8,10-11,14-16H2,2,4-6H3/b13-12-
InChIKeyDHIKFWPPXNGBGC-SEYXRHQNSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine
CID 126586993
(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine
CID 134478962
4-[(E)-2-fluoroethenyl]-3-[(Z)-prop-1-enyl]-2,8-diazaspiro[4.5]dec-3-ene
CID 143498263
(3E)-3-[[5-ethenyl-4-ethyl-4-methyl-1-(4,4,4-trifluorobutyl)-2,3-dihydropyridin-6-yl]methylidene]hexan-2-amine
CID 144086546
3-ethyl-2-[[[(5Z,7Z)-8-fluoro-6,7-dimethylocta-5,7-dien-3-yl]amino]methyl]-N-prop-1-en-2-ylcyclopenta-1,3-dien-1-amine
CID 169956088
(1Z,3Z,5E,7Z,13Z,15E,17Z)-5,20-diethyl-4,9,10,14,15,19,21-heptamethyl-21,22-diazatricyclo[16.2.1.18,11]docosa-1,3,5,7,9,13,15,17,19-nonaene-3,13-diamine
CID 146037613
4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine
CID 58598920
2-[5-ethenyl-1,2-dimethyl-4-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-3-yl]-N-(piperidin-4-ylmethyl)ethanamine
CID 68039681
7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
CID 71119992
6-[(Z)-4,6-dimethylhept-1-enyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine
CID 71119998
(2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine
CID 88866590
1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine
CID 88900020

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine?
The IUPAC name of 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine (CID 134286359) is 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine?
The canonical SMILES for 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine is C=C/C=C\C1=C(C=C)C(CC)(CCNCC)CN1C(C)CC.
What is the InChIKey of 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine?
The InChIKey is DHIKFWPPXNGBGC-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H34N2/c1-7-12-13-19-18(9-3)20(10-4,14-15-21-11-5)16-22(19)17(6)8-2/h7,9,12-13,17,21H,1,3,8,10-11,14-16H2,2,4-6H3/b13-12-.
What are the key properties of 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine?
2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine has a molecular weight of 302.51 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1Z)-buta-1,3-dienyl]-1-butan-2-yl-4-ethenyl-3-ethyl-2H-pyrrol-3-yl]-N-ethylethanamine is sourced from PubChem (CID 134286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).