1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine

C28H34FN3O — CID 130348353

IUPAC1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine
SMILESC=C(/C=C\C1=NC=C(c2ccc(OCC(N)CC)cc2)CC1C)NC(C)c1cccc(F)c1
InChIInChI=1S/C28H34FN3O/c1-5-26(30)18-33-27-12-10-22(11-13-27)24-15-19(2)28(31-17-24)14-9-20(3)32-21(4)23-7-6-8-25(29)16-23/h6-14,16-17,19,21,26,32H,3,5,15,18,30H2,1-2,4H3/b14-9-
InChIKeyIQBCGODSFGIHFX-ZROIWOOFSA-N
MW447.60 g/mol
LogP6.18
Rot. Bonds10

About 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine

1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine (PubChem CID 130348353) has the molecular formula C28H34FN3O and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine.

Molecular Properties

Compound Name1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine
PubChem CID130348353
Molecular FormulaC28H34FN3O
Molecular Weight447.60 g/mol
Exact Mass447.27
IUPAC Name1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine
SMILESC=C(/C=C\C1=NC=C(c2ccc(OCC(N)CC)cc2)CC1C)NC(C)c1cccc(F)c1
InChIInChI=1S/C28H34FN3O/c1-5-26(30)18-33-27-12-10-22(11-13-27)24-15-19(2)28(31-17-24)14-9-20(3)32-21(4)23-7-6-8-25(29)16-23/h6-14,16-17,19,21,26,32H,3,5,15,18,30H2,1-2,4H3/b14-9-
InChIKeyIQBCGODSFGIHFX-ZROIWOOFSA-N
XLogP6.18
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine?
The IUPAC name of 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine (CID 130348353) is 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine.
What is the SMILES notation for 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine?
The canonical SMILES for 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine is C=C(/C=C\C1=NC=C(c2ccc(OCC(N)CC)cc2)CC1C)NC(C)c1cccc(F)c1.
What is the InChIKey of 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine?
The InChIKey is IQBCGODSFGIHFX-ZROIWOOFSA-N. The full InChI is InChI=1S/C28H34FN3O/c1-5-26(30)18-33-27-12-10-22(11-13-27)24-15-19(2)28(31-17-24)14-9-20(3)32-21(4)23-7-6-8-25(29)16-23/h6-14,16-17,19,21,26,32H,3,5,15,18,30H2,1-2,4H3/b14-9-.
What are the key properties of 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine?
1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine has a molecular weight of 447.60 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1Z)-3-[1-(3-fluorophenyl)ethylamino]buta-1,3-dienyl]-3-methyl-3,4-dihydropyridin-5-yl]phenoxy]butan-2-amine is sourced from PubChem (CID 130348353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).