(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium

C20H27N2O+ — CID 8908661

IUPAC(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O/c1-20(2,3)17-12-10-16(11-13-17)14-22(4)15-19(23)21-18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H,21,23)/p+1
InChIKeySEAHTJOHXGUWJD-UHFFFAOYSA-O
MW311.45 g/mol
LogP2.64
Rot. Bonds5

About (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium

(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium (PubChem CID 8908661) has the molecular formula C20H27N2O+ and a molecular weight of 311.45 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
PubChem CID8908661
Molecular FormulaC20H27N2O+
Molecular Weight311.45 g/mol
Exact Mass311.21
IUPAC Name(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O/c1-20(2,3)17-12-10-16(11-13-17)14-22(4)15-19(23)21-18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H,21,23)/p+1
InChIKeySEAHTJOHXGUWJD-UHFFFAOYSA-O
XLogP2.64
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 8018592
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 2477413
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[[4-(phenylcarbamoyl)phenyl]methyl]azanium
CID 9050173
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 9003233
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 9003305
methyl-[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595928
benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8900908
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 9003143
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium?
The IUPAC name of (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium (CID 8908661) is (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium.
What is the SMILES notation for (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium?
The canonical SMILES for (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1ccccc1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium?
The InChIKey is SEAHTJOHXGUWJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O/c1-20(2,3)17-12-10-16(11-13-17)14-22(4)15-19(23)21-18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H,21,23)/p+1.
What are the key properties of (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium?
(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium has a molecular weight of 311.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8908661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).