(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium

C21H28ClN2O+ — CID 2477413

IUPAC(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C21H27ClN2O/c1-15-6-11-18(12-19(15)22)23-20(25)14-24(5)13-16-7-9-17(10-8-16)21(2,3)4/h6-12H,13-14H2,1-5H3,(H,23,25)/p+1
InChIKeyQTVIXUGCOAROTH-UHFFFAOYSA-O
MW359.92 g/mol
LogP3.60
Rot. Bonds5

About (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium

(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium (PubChem CID 2477413) has the molecular formula C21H28ClN2O+ and a molecular weight of 359.92 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
PubChem CID2477413
Molecular FormulaC21H28ClN2O+
Molecular Weight359.92 g/mol
Exact Mass359.19
IUPAC Name(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C21H27ClN2O/c1-15-6-11-18(12-19(15)22)23-20(25)14-24(5)13-16-7-9-17(10-8-16)21(2,3)4/h6-12H,13-14H2,1-5H3,(H,23,25)/p+1
InChIKeyQTVIXUGCOAROTH-UHFFFAOYSA-O
XLogP3.60
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
CID 8908661
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8964028
(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 8018592
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221573
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049037
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
(3,4-dichlorophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714126
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286490
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 9003233
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 1409597
benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
CID 8901178
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023807

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium (CID 2477413) is (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)C[NH+](C)Cc2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is QTVIXUGCOAROTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27ClN2O/c1-15-6-11-18(12-19(15)22)23-20(25)14-24(5)13-16-7-9-17(10-8-16)21(2,3)4/h6-12H,13-14H2,1-5H3,(H,23,25)/p+1.
What are the key properties of (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium?
(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 359.92 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2477413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).