(E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine

C22H40N2 — CID 143188374

IUPAC(E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine
SMILES[H]/N=C/C=C/C(/C=C\CCC1CNC(CC)C1)CCCCCCCC
InChIInChI=1S/C22H40N2/c1-3-5-6-7-8-9-13-20(16-12-17-23)14-10-11-15-21-18-22(4-2)24-19-21/h10,12,14,16-17,20-24H,3-9,11,13,15,18-19H2,1-2H3/b14-10-,16-12+,23-17+
InChIKeyKMSHJIDWPHDNKU-GMROPAQCSA-N
MW332.58 g/mol
LogP6.28
Rot. Bonds14

About (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine

(E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine (PubChem CID 143188374) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine.

Molecular Properties

Compound Name(E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine
PubChem CID143188374
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC Name(E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine
SMILES[H]/N=C/C=C/C(/C=C\CCC1CNC(CC)C1)CCCCCCCC
InChIInChI=1S/C22H40N2/c1-3-5-6-7-8-9-13-20(16-12-17-23)14-10-11-15-21-18-22(4-2)24-19-21/h10,12,14,16-17,20-24H,3-9,11,13,15,18-19H2,1-2H3/b14-10-,16-12+,23-17+
InChIKeyKMSHJIDWPHDNKU-GMROPAQCSA-N
XLogP6.28
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-ethyl-5-fluoro-3-[(2R)-pyrrolidin-2-yl]-2,3-dihydropyridine
CID 88982622
(7R,9E)-N-ethyl-10-fluoro-3-imino-7-methyl-N-(pyrrolidin-2-ylmethyl)dodeca-1,9-dien-4-amine
CID 169992386
trans-2-(5'-Hexenyl)-5-pentyl pyrrolidine
CID 129776115
N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine
CID 57254824
5-Cycloundec-5-en-1-yl-1,4-diazacycloundec-11-ene
CID 70378160
N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine
CID 123270462
[2-(2,2-Dimethylpropyl)-4-penta-2,4-dienylpyrrolidin-3-yl]methanimine
CID 123341758
4-[[4,4-Bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine
CID 123866438
3-[(Z)-nonadec-10-enyl]pyrrolidine
CID 134388045
2,6-Dimethyl-4-(pyrrolidin-3-ylmethyl)-2,3-dihydropyridine
CID 135135116
(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine
CID 138632933
ethane;(Z,7Z)-4-methylidene-1-methylimino-3-[(Z)-pent-3-enyl]-N-propyl-7-propylideneundec-8-en-2-amine
CID 142044105

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine?
The IUPAC name of (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine (CID 143188374) is (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine.
What is the SMILES notation for (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine?
The canonical SMILES for (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine is [H]/N=C/C=C/C(/C=C\CCC1CNC(CC)C1)CCCCCCCC.
What is the InChIKey of (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine?
The InChIKey is KMSHJIDWPHDNKU-GMROPAQCSA-N. The full InChI is InChI=1S/C22H40N2/c1-3-5-6-7-8-9-13-20(16-12-17-23)14-10-11-15-21-18-22(4-2)24-19-21/h10,12,14,16-17,20-24H,3-9,11,13,15,18-19H2,1-2H3/b14-10-,16-12+,23-17+.
What are the key properties of (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine?
(E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine has a molecular weight of 332.58 g/mol, XLogP of 6.28, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine is sourced from PubChem (CID 143188374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).