[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium

C19H21Cl2N2O3+ — CID 9253655

IUPAC[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O3/c1-11-4-5-13(19(25)26-3)8-17(11)23-18(24)10-22-12(2)15-7-6-14(20)9-16(15)21/h4-9,12,22H,10H2,1-3H3,(H,23,24)/p+1/t12-/m1/s1
InChIKeyBHLQJOZBMSYZIL-GFCCVEGCSA-O
MW396.29 g/mol
LogP3.35
Rot. Bonds6

About [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium

[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium (PubChem CID 9253655) has the molecular formula C19H21Cl2N2O3+ and a molecular weight of 396.29 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium
PubChem CID9253655
Molecular FormulaC19H21Cl2N2O3+
Molecular Weight396.29 g/mol
Exact Mass395.09
IUPAC Name[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O3/c1-11-4-5-13(19(25)26-3)8-17(11)23-18(24)10-22-12(2)15-7-6-14(20)9-16(15)21/h4-9,12,22H,10H2,1-3H3,(H,23,24)/p+1/t12-/m1/s1
InChIKeyBHLQJOZBMSYZIL-GFCCVEGCSA-O
XLogP3.35
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 9253961
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9254039
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9254131
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9041050
methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9377192
methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9334588
methyl 3-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 2122611
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9253921
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9254285
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]azanium
CID 9253853

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium (CID 9253655) is [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium is COC(=O)c1ccc(C)c(NC(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium?
The InChIKey is BHLQJOZBMSYZIL-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H20Cl2N2O3/c1-11-4-5-13(19(25)26-3)8-17(11)23-18(24)10-22-12(2)15-7-6-14(20)9-16(15)21/h4-9,12,22H,10H2,1-3H3,(H,23,24)/p+1/t12-/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium?
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium has a molecular weight of 396.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9253655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).