4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine

C19H27ClN2 — CID 123866438

IUPAC4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine
SMILESC=CCC1(CC=C)CNC(CC2=C(Cl)C=NC(C)C2C=C)C1
InChIInChI=1S/C19H27ClN2/c1-5-8-19(9-6-2)11-15(22-13-19)10-17-16(7-3)14(4)21-12-18(17)20/h5-7,12,14-16,22H,1-3,8-11,13H2,4H3
InChIKeyKBDJPUIPJQNDEG-UHFFFAOYSA-N
MW318.89 g/mol
LogP4.64
Rot. Bonds7

About 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine

4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine (PubChem CID 123866438) has the molecular formula C19H27ClN2 and a molecular weight of 318.89 g/mol. Its IUPAC name is 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine.

Molecular Properties

Compound Name4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine
PubChem CID123866438
Molecular FormulaC19H27ClN2
Molecular Weight318.89 g/mol
Exact Mass318.19
IUPAC Name4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine
SMILESC=CCC1(CC=C)CNC(CC2=C(Cl)C=NC(C)C2C=C)C1
InChIInChI=1S/C19H27ClN2/c1-5-8-19(9-6-2)11-15(22-13-19)10-17-16(7-3)14(4)21-12-18(17)20/h5-7,12,14-16,22H,1-3,8-11,13H2,4H3
InChIKeyKBDJPUIPJQNDEG-UHFFFAOYSA-N
XLogP4.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine
CID 143188374
Ethane;5-[1-(2-methylpyrrolidin-2-yl)pentan-3-yl]-2,3-dihydropyridine
CID 143204904
Methanamine;5-[3-methyl-4-(2-methylpyrrolidin-2-yl)butan-2-yl]-2,3-dihydropyridine
CID 143204907
5-[1-(2-Methylpyrrolidin-2-yl)pentan-3-yl]-2,3-dihydropyridine
CID 143204905

Frequently Asked Questions

What is the IUPAC name of 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine?
The IUPAC name of 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine (CID 123866438) is 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine.
What is the SMILES notation for 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine?
The canonical SMILES for 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine is C=CCC1(CC=C)CNC(CC2=C(Cl)C=NC(C)C2C=C)C1.
What is the InChIKey of 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine?
The InChIKey is KBDJPUIPJQNDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2/c1-5-8-19(9-6-2)11-15(22-13-19)10-17-16(7-3)14(4)21-12-18(17)20/h5-7,12,14-16,22H,1-3,8-11,13H2,4H3.
What are the key properties of 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine?
4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine has a molecular weight of 318.89 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4-bis(prop-2-enyl)pyrrolidin-2-yl]methyl]-5-chloro-3-ethenyl-2-methyl-2,3-dihydropyridine is sourced from PubChem (CID 123866438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).