(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine

C33H44FN3 — CID 142492537

IUPAC(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine
SMILESC/C=N/C(=C\c1c(C)cc(C(/C=C(C)\C2=C\C/C(C)=C\C=C/C2)=N\C)cc1F)C1CCNC(CCC)C1
InChIInChI=1S/C33H44FN3/c1-7-11-29-20-27(16-17-37-29)33(36-8-2)22-30-25(5)18-28(21-31(30)34)32(35-6)19-24(4)26-13-10-9-12-23(3)14-15-26/h8-10,12,15,18-19,21-22,27,29,37H,7,11,13-14,16-17,20H2,1-6H3/b10-9-,23-12-,24-19-,26-15+,33-22-,35-32-,36-8+
InChIKeyNSCIULCJQVZUNN-RYRWBUIOSA-N
MW501.73 g/mol
LogP8.32
Rot. Bonds8

About (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine

(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine (PubChem CID 142492537) has the molecular formula C33H44FN3 and a molecular weight of 501.73 g/mol. Its IUPAC name is (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine
PubChem CID142492537
Molecular FormulaC33H44FN3
Molecular Weight501.73 g/mol
Exact Mass501.35
IUPAC Name(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine
SMILESC/C=N/C(=C\c1c(C)cc(C(/C=C(C)\C2=C\C/C(C)=C\C=C/C2)=N\C)cc1F)C1CCNC(CCC)C1
InChIInChI=1S/C33H44FN3/c1-7-11-29-20-27(16-17-37-29)33(36-8-2)22-30-25(5)18-28(21-31(30)34)32(35-6)19-24(4)26-13-10-9-12-23(3)14-15-26/h8-10,12,15,18-19,21-22,27,29,37H,7,11,13-14,16-17,20H2,1-6H3/b10-9-,23-12-,24-19-,26-15+,33-22-,35-32-,36-8+
InChIKeyNSCIULCJQVZUNN-RYRWBUIOSA-N
XLogP8.32
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.73
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine?
The IUPAC name of (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine (CID 142492537) is (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine.
What is the SMILES notation for (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine?
The canonical SMILES for (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine is C/C=N/C(=C\c1c(C)cc(C(/C=C(C)\C2=C\C/C(C)=C\C=C/C2)=N\C)cc1F)C1CCNC(CCC)C1.
What is the InChIKey of (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine?
The InChIKey is NSCIULCJQVZUNN-RYRWBUIOSA-N. The full InChI is InChI=1S/C33H44FN3/c1-7-11-29-20-27(16-17-37-29)33(36-8-2)22-30-25(5)18-28(21-31(30)34)32(35-6)19-24(4)26-13-10-9-12-23(3)14-15-26/h8-10,12,15,18-19,21-22,27,29,37H,7,11,13-14,16-17,20H2,1-6H3/b10-9-,23-12-,24-19-,26-15+,33-22-,35-32-,36-8+.
What are the key properties of (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine?
(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine has a molecular weight of 501.73 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine is sourced from PubChem (CID 142492537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).