(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C20H24N3O+ — CID 8622124

IUPAC(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)Cc2ccccc2C#N)c(C)c1
InChIInChI=1S/C20H23N3O/c1-14-9-15(2)20(16(3)10-14)22-19(24)13-23(4)12-18-8-6-5-7-17(18)11-21/h5-10H,12-13H2,1-4H3,(H,22,24)/p+1
InChIKeyJFPLKODOAOKRAU-UHFFFAOYSA-O
MW322.43 g/mol
LogP2.14
Rot. Bonds5

About (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 8622124) has the molecular formula C20H24N3O+ and a molecular weight of 322.43 g/mol. Its IUPAC name is (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID8622124
Molecular FormulaC20H24N3O+
Molecular Weight322.43 g/mol
Exact Mass322.19
IUPAC Name(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)Cc2ccccc2C#N)c(C)c1
InChIInChI=1S/C20H23N3O/c1-14-9-15(2)20(16(3)10-14)22-19(24)13-23(4)12-18-8-6-5-7-17(18)11-21/h5-10H,12-13H2,1-4H3,(H,22,24)/p+1
InChIKeyJFPLKODOAOKRAU-UHFFFAOYSA-O
XLogP2.14
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2-cyanophenyl)methyl-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 8789289
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339673
[2-(2,6-diethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339145
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045226
(2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8818931
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2-cyanophenyl)methyl]-methylazanium
CID 8793980
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045712
methyl-[(5-methylfuran-2-yl)methyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9103197
N-(2-cyanophenyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 108501524
methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622091
methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9339628
N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108955380

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 8622124) is (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is Cc1cc(C)c(NC(=O)C[NH+](C)Cc2ccccc2C#N)c(C)c1.
What is the InChIKey of (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is JFPLKODOAOKRAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O/c1-14-9-15(2)20(16(3)10-14)22-19(24)13-23(4)12-18-8-6-5-7-17(18)11-21/h5-10H,12-13H2,1-4H3,(H,22,24)/p+1.
What are the key properties of (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 322.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 8622124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).