2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium

C30H40FN2O+ — CID 142309185

IUPAC2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium
SMILESCC(C)c1ccc(-c2ccc(N(CCF)CC[C@H](C)c3cccc(N(C)CC[OH2+])c3)cc2)cc1
InChIInChI=1S/C30H39FN2O/c1-23(2)25-8-10-26(11-9-25)27-12-14-29(15-13-27)33(19-17-31)18-16-24(3)28-6-5-7-30(22-28)32(4)20-21-34/h5-15,22-24,34H,16-21H2,1-4H3/p+1/t24-/m0/s1
InChIKeyKCIVMPSCFZYDRJ-DEOSSOPVSA-O
MW463.66 g/mol
LogP6.61
Rot. Bonds12

About 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium

2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium (PubChem CID 142309185) has the molecular formula C30H40FN2O+ and a molecular weight of 463.66 g/mol. Its IUPAC name is 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium.

Molecular Properties

Compound Name2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium
PubChem CID142309185
Molecular FormulaC30H40FN2O+
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium
SMILESCC(C)c1ccc(-c2ccc(N(CCF)CC[C@H](C)c3cccc(N(C)CC[OH2+])c3)cc2)cc1
InChIInChI=1S/C30H39FN2O/c1-23(2)25-8-10-26(11-9-25)27-12-14-29(15-13-27)33(19-17-31)18-16-24(3)28-6-5-7-30(22-28)32(4)20-21-34/h5-15,22-24,34H,16-21H2,1-4H3/p+1/t24-/m0/s1
InChIKeyKCIVMPSCFZYDRJ-DEOSSOPVSA-O
XLogP6.61
TPSA29.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium 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 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium?
The IUPAC name of 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium (CID 142309185) is 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium.
What is the SMILES notation for 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium?
The canonical SMILES for 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium is CC(C)c1ccc(-c2ccc(N(CCF)CC[C@H](C)c3cccc(N(C)CC[OH2+])c3)cc2)cc1.
What is the InChIKey of 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium?
The InChIKey is KCIVMPSCFZYDRJ-DEOSSOPVSA-O. The full InChI is InChI=1S/C30H39FN2O/c1-23(2)25-8-10-26(11-9-25)27-12-14-29(15-13-27)33(19-17-31)18-16-24(3)28-6-5-7-30(22-28)32(4)20-21-34/h5-15,22-24,34H,16-21H2,1-4H3/p+1/t24-/m0/s1.
What are the key properties of 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium?
2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium has a molecular weight of 463.66 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium is sourced from PubChem (CID 142309185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).