[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

C20H25BrN3O2+ — CID 9024560

IUPAC[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C20H24BrN3O2/c1-14-4-6-16(7-5-14)12-24(3)13-20(26)22-11-19(25)23-18-9-8-17(21)10-15(18)2/h4-10H,11-13H2,1-3H3,(H,22,26)(H,23,25)/p+1
InChIKeyWKRVUARYBGNWAH-UHFFFAOYSA-O
MW419.34 g/mol
LogP1.84
Rot. Bonds7

About [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (PubChem CID 9024560) has the molecular formula C20H25BrN3O2+ and a molecular weight of 419.34 g/mol. Its IUPAC name is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
PubChem CID9024560
Molecular FormulaC20H25BrN3O2+
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C20H24BrN3O2/c1-14-4-6-16(7-5-14)12-24(3)13-20(26)22-11-19(25)23-18-9-8-17(21)10-15(18)2/h4-10H,11-13H2,1-3H3,(H,22,26)(H,23,25)/p+1
InChIKeyWKRVUARYBGNWAH-UHFFFAOYSA-O
XLogP1.84
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium with MolForge

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
CID 9303377
(4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9039937
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303422
N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide
CID 108945836
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9042178
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium
CID 9303360
2-acetamidoethyl-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8790467
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024743
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794472
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9025268
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (CID 9024560) is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is Cc1ccc(C[NH+](C)CC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The InChIKey is WKRVUARYBGNWAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN3O2/c1-14-4-6-16(7-5-14)12-24(3)13-20(26)22-11-19(25)23-18-9-8-17(21)10-15(18)2/h4-10H,11-13H2,1-3H3,(H,22,26)(H,23,25)/p+1.
What are the key properties of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium has a molecular weight of 419.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 9024560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).