2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C23H32FNOS — CID 129158611

IUPAC2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCC1(CC)CC(CCNCc2ccc(C)s2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H32FNOS/c1-4-23(5-2)17-22(13-15-26-23,19-7-9-20(24)10-8-19)12-14-25-16-21-11-6-18(3)27-21/h6-11,25H,4-5,12-17H2,1-3H3
InChIKeyYCDKQQBFLGWXFX-UHFFFAOYSA-N
MW389.58 g/mol
LogP5.98
Rot. Bonds8

About 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine

2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 129158611) has the molecular formula C23H32FNOS and a molecular weight of 389.58 g/mol. Its IUPAC name is 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID129158611
Molecular FormulaC23H32FNOS
Molecular Weight389.58 g/mol
Exact Mass389.22
IUPAC Name2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCC1(CC)CC(CCNCc2ccc(C)s2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H32FNOS/c1-4-23(5-2)17-22(13-15-26-23,19-7-9-20(24)10-8-19)12-14-25-16-21-11-6-18(3)27-21/h6-11,25H,4-5,12-17H2,1-3H3
InChIKeyYCDKQQBFLGWXFX-UHFFFAOYSA-N
XLogP5.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-{2-[2,2-dimethyl-4-(propan-2-yl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(thiophen-2-yl)ethanamine
CID 5033430
N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
CID 166636606
US11124523, Example (+)-15
CID 155054233
US11124523, Example (+)-4
CID 155054286
N-{2-[2-isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(2-thienyl)ethanamine
CID 2965335
2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
CID 166631922
2-[(9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 166633097
N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
CID 3338232
US11124523, Example (+)-13
CID 146843737
US11124523, Example (+)-14
CID 155054284
N-{2-[2,2-dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(thiophen-2-yl)ethanamine
CID 3506168
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 123374453

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 129158611) is 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine is CCC1(CC)CC(CCNCc2ccc(C)s2)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is YCDKQQBFLGWXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNOS/c1-4-23(5-2)17-22(13-15-26-23,19-7-9-20(24)10-8-19)12-14-25-16-21-11-6-18(3)27-21/h6-11,25H,4-5,12-17H2,1-3H3.
What are the key properties of 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 389.58 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 129158611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).