[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium

C17H20ClN2O+ — CID 2108164

IUPAC[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)C)cc1Cl
InChIInChI=1S/C17H19ClN2O/c1-12-9-10-14(11-15(12)18)19-17(21)16(20(2)3)13-7-5-4-6-8-13/h4-11,16H,1-3H3,(H,19,21)/p+1/t16-/m1/s1
InChIKeyVZRHZZJQPVOEMN-MRXNPFEDSA-O
MW303.81 g/mol
LogP2.47
Rot. Bonds4

About [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium

[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium (PubChem CID 2108164) has the molecular formula C17H20ClN2O+ and a molecular weight of 303.81 g/mol. Its IUPAC name is [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium
PubChem CID2108164
Molecular FormulaC17H20ClN2O+
Molecular Weight303.81 g/mol
Exact Mass303.13
IUPAC Name[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)C)cc1Cl
InChIInChI=1S/C17H19ClN2O/c1-12-9-10-14(11-15(12)18)19-17(21)16(20(2)3)13-7-5-4-6-8-13/h4-11,16H,1-3H3,(H,19,21)/p+1/t16-/m1/s1
InChIKeyVZRHZZJQPVOEMN-MRXNPFEDSA-O
XLogP2.47
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

dimethyl-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]azanium
CID 4173058
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053034
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933
(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
CID 9357599
(2S)-N-(3-chloro-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896671
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium
CID 8008478
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
N-(3-chloro-4-methylphenyl)-2-(4-phenylphenoxy)butanamide
CID 17073364

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium (CID 2108164) is [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium is Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)C)cc1Cl.
What is the InChIKey of [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium?
The InChIKey is VZRHZZJQPVOEMN-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H19ClN2O/c1-12-9-10-14(11-15(12)18)19-17(21)16(20(2)3)13-7-5-4-6-8-13/h4-11,16H,1-3H3,(H,19,21)/p+1/t16-/m1/s1.
What are the key properties of [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium?
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium has a molecular weight of 303.81 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 2108164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).