(2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine

C24H29FN2 — CID 143721895

IUPAC(2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine
SMILESC/C=C\C=C/C(C)=C(CNCc1ccccc1)/N=C(\C)C1=CCC(F)C=C1
InChIInChI=1S/C24H29FN2/c1-4-5-7-10-19(2)24(18-26-17-21-11-8-6-9-12-21)27-20(3)22-13-15-23(25)16-14-22/h4-15,23,26H,16-18H2,1-3H3/b5-4-,10-7-,24-19+,27-20+
InChIKeyXNOFDPZSNJLURC-MZWBERNUSA-N
MW364.51 g/mol
LogP5.87
Rot. Bonds8

About (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine

(2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine (PubChem CID 143721895) has the molecular formula C24H29FN2 and a molecular weight of 364.51 g/mol. Its IUPAC name is (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine
PubChem CID143721895
Molecular FormulaC24H29FN2
Molecular Weight364.51 g/mol
Exact Mass364.23
IUPAC Name(2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine
SMILESC/C=C\C=C/C(C)=C(CNCc1ccccc1)/N=C(\C)C1=CCC(F)C=C1
InChIInChI=1S/C24H29FN2/c1-4-5-7-10-19(2)24(18-26-17-21-11-8-6-9-12-21)27-20(3)22-13-15-23(25)16-14-22/h4-15,23,26H,16-18H2,1-3H3/b5-4-,10-7-,24-19+,27-20+
InChIKeyXNOFDPZSNJLURC-MZWBERNUSA-N
XLogP5.87
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine?
The IUPAC name of (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine (CID 143721895) is (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine is C/C=C\C=C/C(C)=C(CNCc1ccccc1)/N=C(\C)C1=CCC(F)C=C1.
What is the InChIKey of (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine?
The InChIKey is XNOFDPZSNJLURC-MZWBERNUSA-N. The full InChI is InChI=1S/C24H29FN2/c1-4-5-7-10-19(2)24(18-26-17-21-11-8-6-9-12-21)27-20(3)22-13-15-23(25)16-14-22/h4-15,23,26H,16-18H2,1-3H3/b5-4-,10-7-,24-19+,27-20+.
What are the key properties of (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine?
(2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine has a molecular weight of 364.51 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-N-benzyl-2-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethylideneamino]-3-methylocta-2,4,6-trien-1-amine is sourced from PubChem (CID 143721895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).