[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium

C13H17N4O2+ — CID 8772187

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
SMILESCNC(=O)C[NH2+][C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H16N4O2/c1-9(16-8-12(18)15-2)13(19)17-11-5-3-10(7-14)4-6-11/h3-6,9,16H,8H2,1-2H3,(H,15,18)(H,17,19)/p+1/t9-/m0/s1
InChIKeySAGJBPXSIOFATA-VIFPVBQESA-O
MW261.31 g/mol
LogP-0.81
Rot. Bonds5

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium (PubChem CID 8772187) has the molecular formula C13H17N4O2+ and a molecular weight of 261.31 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
PubChem CID8772187
Molecular FormulaC13H17N4O2+
Molecular Weight261.31 g/mol
Exact Mass261.13
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
SMILESCNC(=O)C[NH2+][C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H16N4O2/c1-9(16-8-12(18)15-2)13(19)17-11-5-3-10(7-14)4-6-11/h3-6,9,16H,8H2,1-2H3,(H,15,18)(H,17,19)/p+1/t9-/m0/s1
InChIKeySAGJBPXSIOFATA-VIFPVBQESA-O
XLogP-0.81
TPSA98.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium
CID 8772127
2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 43216434
N-(4-cyanophenyl)-2-sulfanylpropanamide
CID 107021186
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
CID 43824380
N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
CID 108940955
N-(4-cyanophenyl)-2-[ethyl(methyl)amino]propanamide
CID 43263401
(2S)-N-(4-cyanophenyl)-2-(4-iodoanilino)propanamide
CID 7492581
[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772027
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
(2R)-2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 93355745
2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 60918903

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium (CID 8772187) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium is CNC(=O)C[NH2+][C@@H](C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium?
The InChIKey is SAGJBPXSIOFATA-VIFPVBQESA-O. The full InChI is InChI=1S/C13H16N4O2/c1-9(16-8-12(18)15-2)13(19)17-11-5-3-10(7-14)4-6-11/h3-6,9,16H,8H2,1-2H3,(H,15,18)(H,17,19)/p+1/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium has a molecular weight of 261.31 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8772187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).