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

C24H33FNO2+ — CID 7375796

IUPAC2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
SMILESCC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(F)cc2)(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C24H32FNO2/c1-4-23(2)18-24(14-16-28-23,20-7-11-22(27-3)12-8-20)13-15-26-17-19-5-9-21(25)10-6-19/h5-12,26H,4,13-18H2,1-3H3/p+1/t23-,24+/m0/s1
InChIKeyKHNRMMLORMRALV-BJKOFHAPSA-O
MW386.53 g/mol
LogP4.20
Rot. Bonds8

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

2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 7375796) has the molecular formula C24H33FNO2+ and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
PubChem CID7375796
Molecular FormulaC24H33FNO2+
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
SMILESCC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(F)cc2)(c2ccc(OC)cc2)CCO1
InChIInChI=1S/C24H32FNO2/c1-4-23(2)18-24(14-16-28-23,20-7-11-22(27-3)12-8-20)13-15-26-17-19-5-9-21(25)10-6-19/h5-12,26H,4,13-18H2,1-3H3/p+1/t23-,24+/m0/s1
InChIKeyKHNRMMLORMRALV-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'}

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Related Compounds

2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7098347
2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7372416
2,4-diethyl-4-(4-methoxyphenyl)-2-methyloxane;propane
CID 176659697
2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
CID 7118786
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
CID 6934388
2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
CID 6934390
benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
CID 7098380
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 7077557
2-[(2S,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 743696
benzyl-[2-[(2S,4S)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl]azanium
CID 7102245
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 3132849
2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 7098375

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of 2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium (CID 7375796) is 2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for 2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for 2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium is CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(F)cc2)(c2ccc(OC)cc2)CCO1.
What is the InChIKey of 2-[(2S,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is KHNRMMLORMRALV-BJKOFHAPSA-O. The full InChI is InChI=1S/C24H32FNO2/c1-4-23(2)18-24(14-16-28-23,20-7-11-22(27-3)12-8-20)13-15-26-17-19-5-9-21(25)10-6-19/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-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium?
2-[(2S,4R)-2-ethyl-4-(4-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-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 7375796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).