(1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine

C23H27FN2O — CID 164901370

IUPAC(1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine
SMILESC=C(N/C(C(=C)C)=C(/NC)c1ccc(C)cc1)OC(C)c1ccccc1F
InChIInChI=1S/C23H27FN2O/c1-15(2)22(23(25-6)19-13-11-16(3)12-14-19)26-18(5)27-17(4)20-9-7-8-10-21(20)24/h7-14,17,25-26H,1,5H2,2-4,6H3/b23-22+
InChIKeySXIDDFHDHDFADM-GHVJWSGMSA-N
MW366.48 g/mol
LogP5.44
Rot. Bonds8

About (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine

(1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine (PubChem CID 164901370) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name(1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine
PubChem CID164901370
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name(1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine
SMILESC=C(N/C(C(=C)C)=C(/NC)c1ccc(C)cc1)OC(C)c1ccccc1F
InChIInChI=1S/C23H27FN2O/c1-15(2)22(23(25-6)19-13-11-16(3)12-14-19)26-18(5)27-17(4)20-9-7-8-10-21(20)24/h7-14,17,25-26H,1,5H2,2-4,6H3/b23-22+
InChIKeySXIDDFHDHDFADM-GHVJWSGMSA-N
XLogP5.44
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine?
The IUPAC name of (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine (CID 164901370) is (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine.
What is the SMILES notation for (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine?
The canonical SMILES for (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine is C=C(N/C(C(=C)C)=C(/NC)c1ccc(C)cc1)OC(C)c1ccccc1F.
What is the InChIKey of (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine?
The InChIKey is SXIDDFHDHDFADM-GHVJWSGMSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-15(2)22(23(25-6)19-13-11-16(3)12-14-19)26-18(5)27-17(4)20-9-7-8-10-21(20)24/h7-14,17,25-26H,1,5H2,2-4,6H3/b23-22+.
What are the key properties of (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine?
(1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine has a molecular weight of 366.48 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-N-[1-[1-(2-fluorophenyl)ethoxy]ethenyl]-1-N,3-dimethyl-1-(4-methylphenyl)buta-1,3-diene-1,2-diamine is sourced from PubChem (CID 164901370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).