[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

C20H24N3O+ — CID 9028568

IUPAC[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C20H23N3O/c1-15(2)18-9-7-16(8-10-18)13-23(3)14-20(24)22-19-6-4-5-17(11-19)12-21/h4-11,15H,13-14H2,1-3H3,(H,22,24)/p+1
InChIKeyZOPQZQSWNZUHSU-UHFFFAOYSA-O
MW322.43 g/mol
LogP2.34
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium

[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 9028568) has the molecular formula C20H24N3O+ and a molecular weight of 322.43 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID9028568
Molecular FormulaC20H24N3O+
Molecular Weight322.43 g/mol
Exact Mass322.19
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C20H23N3O/c1-15(2)18-9-7-16(8-10-18)13-23(3)14-20(24)22-19-6-4-5-17(11-19)12-21/h4-11,15H,13-14H2,1-3H3,(H,22,24)/p+1
InChIKeyZOPQZQSWNZUHSU-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-(3-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 9251576
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028520
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498
(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588703
[2-(tert-butylamino)-2-oxoethyl]-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 8756761
N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9166886
2-(4-chlorophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9252388
3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109057385
2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288825
N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 103706215
2-(4-aminophenyl)-N-(3-cyanophenyl)acetamide
CID 16782050

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (CID 9028568) is [2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is CC(C)c1ccc(C[NH+](C)CC(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is ZOPQZQSWNZUHSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O/c1-15(2)18-9-7-16(8-10-18)13-23(3)14-20(24)22-19-6-4-5-17(11-19)12-21/h4-11,15H,13-14H2,1-3H3,(H,22,24)/p+1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
[2-(3-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-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 9028568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).