[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

C20H24N3O+ — CID 9028520

IUPAC[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H23N3O/c1-15(2)17-10-8-16(9-11-17)13-23(3)14-20(24)22-19-7-5-4-6-18(19)12-21/h4-11,15H,13-14H2,1-3H3,(H,22,24)/p+1
InChIKeyHBIIMPXOZQUMHV-UHFFFAOYSA-O
MW322.43 g/mol
LogP2.34
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 9028520) has the molecular formula C20H24N3O+ and a molecular weight of 322.43 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID9028520
Molecular FormulaC20H24N3O+
Molecular Weight322.43 g/mol
Exact Mass322.19
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H23N3O/c1-15(2)17-10-8-16(9-11-17)13-23(3)14-20(24)22-19-7-5-4-6-18(19)12-21/h4-11,15H,13-14H2,1-3H3,(H,22,24)/p+1
InChIKeyHBIIMPXOZQUMHV-UHFFFAOYSA-O
XLogP2.34
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 2658737
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028658
[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028568
[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431380
N-(2-cyanophenyl)-2-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]acetamide
CID 8922928
(5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9299186
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 2496920
(2-cyanophenyl)methyl-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 8789289
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2462072
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028873
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028549
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699474

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (CID 9028520) is [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is CC(C)c1ccc(C[NH+](C)CC(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is HBIIMPXOZQUMHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O/c1-15(2)17-10-8-16(9-11-17)13-23(3)14-20(24)22-19-7-5-4-6-18(19)12-21/h4-11,15H,13-14H2,1-3H3,(H,22,24)/p+1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 322.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 9028520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).