[2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium

C25H26FN2O+ — CID 8905358

IUPAC[2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CC1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C25H25FN2O/c26-22-12-10-20(11-13-22)17-28(23-14-15-23)18-25(29)27-24-9-5-4-8-21(24)16-19-6-2-1-3-7-19/h1-13,23H,14-18H2,(H,27,29)/p+1
InChIKeyTVCUKTHBQXVUHF-UHFFFAOYSA-O
MW389.49 g/mol
LogP3.60
Rot. Bonds8

About [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium

[2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 8905358) has the molecular formula C25H26FN2O+ and a molecular weight of 389.49 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
PubChem CID8905358
Molecular FormulaC25H26FN2O+
Molecular Weight389.49 g/mol
Exact Mass389.20
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CC1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C25H25FN2O/c26-22-12-10-20(11-13-22)17-28(23-14-15-23)18-25(29)27-24-9-5-4-8-21(24)16-19-6-2-1-3-7-19/h1-13,23H,14-18H2,(H,27,29)/p+1
InChIKeyTVCUKTHBQXVUHF-UHFFFAOYSA-O
XLogP3.60
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

cyclopropyl-[2-(2-fluoroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905006
cyclopropyl-[(4-fluorophenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 8904985
cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8872645
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8906702
cyclohexyl-[(4-fluorophenyl)methyl]-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9300267
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]azanium
CID 8906982
cyclopropyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905345
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium
CID 8710974
[2-(4-acetamidoanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8905025
cyclopropyl-[2-(4-ethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8872573
cyclopropyl-[(4-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8905597
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 8872618

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium (CID 8905358) is [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium is O=C(C[NH+](Cc1ccc(F)cc1)C1CC1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is TVCUKTHBQXVUHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25FN2O/c26-22-12-10-20(11-13-22)17-28(23-14-15-23)18-25(29)27-24-9-5-4-8-21(24)16-19-6-2-1-3-7-19/h1-13,23H,14-18H2,(H,27,29)/p+1.
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
[2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 389.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8905358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).