[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

C15H21ClN3O2+ — CID 8908981

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+](C)CC(=O)NC1CC1
InChIInChI=1S/C15H20ClN3O2/c1-10(19(2)9-14(20)17-12-6-7-12)15(21)18-13-5-3-4-11(16)8-13/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,17,20)(H,18,21)/p+1/t10-/m0/s1
InChIKeyXXXVNOAKDUACJT-JTQLQIEISA-O
MW310.81 g/mol
LogP0.46
Rot. Bonds6

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (PubChem CID 8908981) has the molecular formula C15H21ClN3O2+ and a molecular weight of 310.81 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
PubChem CID8908981
Molecular FormulaC15H21ClN3O2+
Molecular Weight310.81 g/mol
Exact Mass310.13
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+](C)CC(=O)NC1CC1
InChIInChI=1S/C15H20ClN3O2/c1-10(19(2)9-14(20)17-12-6-7-12)15(21)18-13-5-3-4-11(16)8-13/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,17,20)(H,18,21)/p+1/t10-/m0/s1
InChIKeyXXXVNOAKDUACJT-JTQLQIEISA-O
XLogP0.46
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9053319
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
CID 9053661
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[2-(2,6-dichloroanilino)-2-oxoethyl]-methylazanium
CID 8559559
N-(3-chlorophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 86908959
[2-(cyclopropylamino)-2-oxoethyl]-[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9053228
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251362
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 7831679
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9053620
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053407
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514524
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053034
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (CID 8908981) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is C[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+](C)CC(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The InChIKey is XXXVNOAKDUACJT-JTQLQIEISA-O. The full InChI is InChI=1S/C15H20ClN3O2/c1-10(19(2)9-14(20)17-12-6-7-12)15(21)18-13-5-3-4-11(16)8-13/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,17,20)(H,18,21)/p+1/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium has a molecular weight of 310.81 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8908981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).