(Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile

C20H32FN3 — CID 167298024

IUPAC(Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
SMILESC=C(CC(C)F)CN1CCC(C)=C(/C(C#N)=C(\CCCC)NC)C1
InChIInChI=1S/C20H32FN3/c1-6-7-8-20(23-5)18(12-22)19-14-24(10-9-16(19)3)13-15(2)11-17(4)21/h17,23H,2,6-11,13-14H2,1,3-5H3/b20-18+
InChIKeyZGWCXXTUZGTISF-CZIZESTLSA-N
MW333.50 g/mol
LogP4.50
Rot. Bonds9

About (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile

(Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile (PubChem CID 167298024) has the molecular formula C20H32FN3 and a molecular weight of 333.50 g/mol. Its IUPAC name is (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
PubChem CID167298024
Molecular FormulaC20H32FN3
Molecular Weight333.50 g/mol
Exact Mass333.26
IUPAC Name(Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
SMILESC=C(CC(C)F)CN1CCC(C)=C(/C(C#N)=C(\CCCC)NC)C1
InChIInChI=1S/C20H32FN3/c1-6-7-8-20(23-5)18(12-22)19-14-24(10-9-16(19)3)13-15(2)11-17(4)21/h17,23H,2,6-11,13-14H2,1,3-5H3/b20-18+
InChIKeyZGWCXXTUZGTISF-CZIZESTLSA-N
XLogP4.50
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
The IUPAC name of (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile (CID 167298024) is (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
The canonical SMILES for (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile is C=C(CC(C)F)CN1CCC(C)=C(/C(C#N)=C(\CCCC)NC)C1.
What is the InChIKey of (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
The InChIKey is ZGWCXXTUZGTISF-CZIZESTLSA-N. The full InChI is InChI=1S/C20H32FN3/c1-6-7-8-20(23-5)18(12-22)19-14-24(10-9-16(19)3)13-15(2)11-17(4)21/h17,23H,2,6-11,13-14H2,1,3-5H3/b20-18+.
What are the key properties of (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
(Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile has a molecular weight of 333.50 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-(4-fluoro-2-methylidenepentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile is sourced from PubChem (CID 167298024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).