[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium

C18H20N3O+ — CID 9031907

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccc(CC#N)cc1)c1ccccc1
InChIInChI=1S/C18H19N3O/c1-14(16-5-3-2-4-6-16)20-13-18(22)21-17-9-7-15(8-10-17)11-12-19/h2-10,14,20H,11,13H2,1H3,(H,21,22)/p+1/t14-/m1/s1
InChIKeyZKGKUHMONXJNMN-CQSZACIVSA-O
MW294.38 g/mol
LogP2.02
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium

[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium (PubChem CID 9031907) has the molecular formula C18H20N3O+ and a molecular weight of 294.38 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
PubChem CID9031907
Molecular FormulaC18H20N3O+
Molecular Weight294.38 g/mol
Exact Mass294.16
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccc(CC#N)cc1)c1ccccc1
InChIInChI=1S/C18H19N3O/c1-14(16-5-3-2-4-6-16)20-13-18(22)21-17-9-7-15(8-10-17)11-12-19/h2-10,14,20H,11,13H2,1H3,(H,21,22)/p+1/t14-/m1/s1
InChIKeyZKGKUHMONXJNMN-CQSZACIVSA-O
XLogP2.02
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9044003
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
CID 9001662
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9041069
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897914
3-amino-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 43709065
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]-[(1R)-1-phenylethyl]azanium
CID 8898094
(3R)-3-acetamido-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 9259796
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8897553
N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
CID 92757626
[2-(3,5-dichloroanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2106406

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium (CID 9031907) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium is C[C@@H]([NH2+]CC(=O)Nc1ccc(CC#N)cc1)c1ccccc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium?
The InChIKey is ZKGKUHMONXJNMN-CQSZACIVSA-O. The full InChI is InChI=1S/C18H19N3O/c1-14(16-5-3-2-4-6-16)20-13-18(22)21-17-9-7-15(8-10-17)11-12-19/h2-10,14,20H,11,13H2,1H3,(H,21,22)/p+1/t14-/m1/s1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium has a molecular weight of 294.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 9031907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).