4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline

C25H35FN2O — CID 3561082

IUPAC4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline
SMILESCCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C25H35FN2O/c1-5-24(2)19-25(15-17-29-24,21-8-10-22(26)11-9-21)14-16-27-18-20-6-12-23(13-7-20)28(3)4/h6-13,27H,5,14-19H2,1-4H3
InChIKeyZPMLWCNMSTVVDE-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.29
Rot. Bonds8

About 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline

4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline (PubChem CID 3561082) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline
PubChem CID3561082
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline
SMILESCCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C25H35FN2O/c1-5-24(2)19-25(15-17-29-24,21-8-10-22(26)11-9-21)14-16-27-18-20-6-12-23(13-7-20)28(3)4/h6-13,27H,5,14-19H2,1-4H3
InChIKeyZPMLWCNMSTVVDE-UHFFFAOYSA-N
XLogP5.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline (CID 3561082) is 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline is CCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
The InChIKey is ZPMLWCNMSTVVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O/c1-5-24(2)19-25(15-17-29-24,21-8-10-22(26)11-9-21)14-16-27-18-20-6-12-23(13-7-20)28(3)4/h6-13,27H,5,14-19H2,1-4H3.
What are the key properties of 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline has a molecular weight of 398.57 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3561082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).