[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium

C16H23N4O2+ — CID 9302664

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H22N4O2/c1-4-9-18-15(21)11-20(3)12(2)16(22)19-14-8-6-5-7-13(14)10-17/h5-8,12H,4,9,11H2,1-3H3,(H,18,21)(H,19,22)/p+1/t12-/m1/s1
InChIKeyCYJAENIVAYUPDS-GFCCVEGCSA-O
MW303.39 g/mol
LogP-0.07
Rot. Bonds7

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium (PubChem CID 9302664) has the molecular formula C16H23N4O2+ and a molecular weight of 303.39 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
PubChem CID9302664
Molecular FormulaC16H23N4O2+
Molecular Weight303.39 g/mol
Exact Mass303.18
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H22N4O2/c1-4-9-18-15(21)11-20(3)12(2)16(22)19-14-8-6-5-7-13(14)10-17/h5-8,12H,4,9,11H2,1-3H3,(H,18,21)(H,19,22)/p+1/t12-/m1/s1
InChIKeyCYJAENIVAYUPDS-GFCCVEGCSA-O
XLogP-0.07
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302700
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 2496920
(2R)-N-(2-cyanophenyl)-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]propanamide
CID 9302665
N'-(2-cyanophenyl)-N-propyloxamide
CID 7292742
[2-(4-acetamidoanilino)-2-oxoethyl]-[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-ethylazanium
CID 8779651
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514643
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514381
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514383
N-(2-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271243
N'-(2-cyanophenyl)-N-pentylpropanediamide
CID 108951989
N-(2-cyanophenyl)-2-propylsulfanylpropanamide
CID 43188543
N-(2-cyanophenyl)-2-ethylsulfinylpropanamide
CID 64691502

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium (CID 9302664) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium is CCCNC(=O)C[NH+](C)[C@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The InChIKey is CYJAENIVAYUPDS-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H22N4O2/c1-4-9-18-15(21)11-20(3)12(2)16(22)19-14-8-6-5-7-13(14)10-17/h5-8,12H,4,9,11H2,1-3H3,(H,18,21)(H,19,22)/p+1/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium has a molecular weight of 303.39 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium is sourced from PubChem (CID 9302664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).