cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium

C20H24FN2O+ — CID 8872593

IUPACcyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](Cc2ccc(F)cc2)C2CC2)cc1C
InChIInChI=1S/C20H23FN2O/c1-14-3-8-18(11-15(14)2)22-20(24)13-23(19-9-10-19)12-16-4-6-17(21)7-5-16/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,22,24)/p+1
InChIKeyKRLYHEMNVFTRJT-UHFFFAOYSA-O
MW327.42 g/mol
LogP2.63
Rot. Bonds6

About cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium

cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium (PubChem CID 8872593) has the molecular formula C20H24FN2O+ and a molecular weight of 327.42 g/mol. Its IUPAC name is cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
PubChem CID8872593
Molecular FormulaC20H24FN2O+
Molecular Weight327.42 g/mol
Exact Mass327.19
IUPAC Namecyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](Cc2ccc(F)cc2)C2CC2)cc1C
InChIInChI=1S/C20H23FN2O/c1-14-3-8-18(11-15(14)2)22-20(24)13-23(19-9-10-19)12-16-4-6-17(21)7-5-16/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,22,24)/p+1
InChIKeyKRLYHEMNVFTRJT-UHFFFAOYSA-O
XLogP2.63
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8905025
cyclopropyl-[2-(4-ethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8872573
[2-(3-acetylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8872509
cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8872645
cyclopropyl-[(4-fluorophenyl)methyl]-[2-(3-methylsulfonylanilino)-2-oxoethyl]azanium
CID 8906848
[2-(4-carbamoylanilino)-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium
CID 9300274
cyclopropyl-[2-(2-fluoroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905006
cyclopropyl-[(4-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8905597
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8906702
cyclopropyl-[(4-fluorophenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 8904985
N'-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948414
N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021226

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium (CID 8872593) is cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium is Cc1ccc(NC(=O)C[NH+](Cc2ccc(F)cc2)C2CC2)cc1C.
What is the InChIKey of cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium?
The InChIKey is KRLYHEMNVFTRJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23FN2O/c1-14-3-8-18(11-15(14)2)22-20(24)13-23(19-9-10-19)12-16-4-6-17(21)7-5-16/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,22,24)/p+1.
What are the key properties of cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium?
cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium has a molecular weight of 327.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8872593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).