2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium

C24H33FNO2+ — CID 7372416

IUPAC2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
SMILESCC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(F)cc2)(c2ccccc2OC)CCO1
InChIInChI=1S/C24H32FNO2/c1-4-23(2)18-24(14-16-28-23,21-7-5-6-8-22(21)27-3)13-15-26-17-19-9-11-20(25)12-10-19/h5-12,26H,4,13-18H2,1-3H3/p+1/t23-,24+/m0/s1
InChIKeyJNPXRELHFXVHQB-BJKOFHAPSA-O
MW386.53 g/mol
LogP4.20
Rot. Bonds8

About 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium

2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 7372416) has the molecular formula C24H33FNO2+ and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
PubChem CID7372416
Molecular FormulaC24H33FNO2+
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
SMILESCC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(F)cc2)(c2ccccc2OC)CCO1
InChIInChI=1S/C24H32FNO2/c1-4-23(2)18-24(14-16-28-23,21-7-5-6-8-22(21)27-3)13-15-26-17-19-9-11-20(25)12-10-19/h5-12,26H,4,13-18H2,1-3H3/p+1/t23-,24+/m0/s1
InChIKeyJNPXRELHFXVHQB-BJKOFHAPSA-O
XLogP4.20
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium with MolForge

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Related Compounds

benzyl-[2-[(2S,4S)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl]azanium
CID 7102245
2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7375796
2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7098347
N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
CID 7102250
2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
CID 7118786
benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
CID 7098380
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 7369228
2-[(2S,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 743696
2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 7098375
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 3132849
(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639707
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639709

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium (CID 7372416) is 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium is CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(F)cc2)(c2ccccc2OC)CCO1.
What is the InChIKey of 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is JNPXRELHFXVHQB-BJKOFHAPSA-O. The full InChI is InChI=1S/C24H32FNO2/c1-4-23(2)18-24(14-16-28-23,21-7-5-6-8-22(21)27-3)13-15-26-17-19-9-11-20(25)12-10-19/h5-12,26H,4,13-18H2,1-3H3/p+1/t23-,24+/m0/s1.
What are the key properties of 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 386.53 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 7372416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).