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

C19H21ClFN2O+ — CID 8977548

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](Cc2ccccc2F)C2CC2)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O/c1-13-6-9-18(16(20)10-13)22-19(24)12-23(15-7-8-15)11-14-4-2-3-5-17(14)21/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,22,24)/p+1
InChIKeyNQQOIJOEDSJWJB-UHFFFAOYSA-O
MW347.84 g/mol
LogP2.97
Rot. Bonds6

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

[2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium (PubChem CID 8977548) has the molecular formula C19H21ClFN2O+ and a molecular weight of 347.84 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
PubChem CID8977548
Molecular FormulaC19H21ClFN2O+
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](Cc2ccccc2F)C2CC2)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O/c1-13-6-9-18(16(20)10-13)22-19(24)12-23(15-7-8-15)11-14-4-2-3-5-17(14)21/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,22,24)/p+1
InChIKeyNQQOIJOEDSJWJB-UHFFFAOYSA-O
XLogP2.97
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

cyclopropyl-[2-(2,5-dichloroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8977686
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
CID 8977699
cyclopropyl-[2-(2,3-dimethylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8977593
N-(2-chloro-4-methylphenyl)-2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 8977549
[2-(2,4-dichloroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 9035151
cyclopropyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905345
benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 2412166
cyclopropyl-[(2-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8978104
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304035
cyclopropyl-[(2-fluorophenyl)methyl]-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8978120
cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8978323
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 9035345

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium (CID 8977548) is [2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium is Cc1ccc(NC(=O)C[NH+](Cc2ccccc2F)C2CC2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium?
The InChIKey is NQQOIJOEDSJWJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClFN2O/c1-13-6-9-18(16(20)10-13)22-19(24)12-23(15-7-8-15)11-14-4-2-3-5-17(14)21/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,22,24)/p+1.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium?
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium has a molecular weight of 347.84 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8977548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).