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

C21H28N3O2+ — CID 8018592

IUPAC(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)17-9-5-15(6-10-17)13-24(4)14-19(25)23-18-11-7-16(8-12-18)20(22)26/h5-12H,13-14H2,1-4H3,(H2,22,26)(H,23,25)/p+1
InChIKeyXHMKNYAJGGGELX-UHFFFAOYSA-O
MW354.47 g/mol
LogP1.74
Rot. Bonds6

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

(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8018592) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
PubChem CID8018592
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)17-9-5-15(6-10-17)13-24(4)14-19(25)23-18-11-7-16(8-12-18)20(22)26/h5-12H,13-14H2,1-4H3,(H2,22,26)(H,23,25)/p+1
InChIKeyXHMKNYAJGGGELX-UHFFFAOYSA-O
XLogP1.74
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
CID 8908661
[2-(4-carbamoylanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023992
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 9003233
(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 2477413
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
(5-bromothiophen-2-yl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9299369
(4-bromophenyl)methyl-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 9039953
(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123291
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 9003305
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium (CID 8018592) is (4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is XHMKNYAJGGGELX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-21(2,3)17-9-5-15(6-10-17)13-24(4)14-19(25)23-18-11-7-16(8-12-18)20(22)26/h5-12H,13-14H2,1-4H3,(H2,22,26)(H,23,25)/p+1.
What are the key properties of (4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium?
(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 354.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8018592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).