[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium

C19H22ClN2O2+ — CID 9251362

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C19H21ClN2O2/c1-13(22(3)12-15-6-4-8-17(20)10-15)19(24)21-18-9-5-7-16(11-18)14(2)23/h4-11,13H,12H2,1-3H3,(H,21,24)/p+1/t13-/m1/s1
InChIKeyWNTJXJSWPSYYTJ-CYBMUJFWSA-O
MW345.85 g/mol
LogP2.58
Rot. Bonds6

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium (PubChem CID 9251362) has the molecular formula C19H22ClN2O2+ and a molecular weight of 345.85 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium
PubChem CID9251362
Molecular FormulaC19H22ClN2O2+
Molecular Weight345.85 g/mol
Exact Mass345.14
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C19H21ClN2O2/c1-13(22(3)12-15-6-4-8-17(20)10-15)19(24)21-18-9-5-7-16(11-18)14(2)23/h4-11,13H,12H2,1-3H3,(H,21,24)/p+1/t13-/m1/s1
InChIKeyWNTJXJSWPSYYTJ-CYBMUJFWSA-O
XLogP2.58
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261721
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199201
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431823
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 9104739
(3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9251049
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8908981
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 7831679
benzyl-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274622
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258738
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
N-(3-acetylphenyl)-2-(3-chlorophenoxy)propanamide
CID 2931462
benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium (CID 9251362) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium is CC(=O)c1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2cccc(Cl)c2)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium?
The InChIKey is WNTJXJSWPSYYTJ-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H21ClN2O2/c1-13(22(3)12-15-6-4-8-17(20)10-15)19(24)21-18-9-5-7-16(11-18)14(2)23/h4-11,13H,12H2,1-3H3,(H,21,24)/p+1/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium has a molecular weight of 345.85 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9251362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).