[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium

C18H19BrN3O+ — CID 9303360

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium
SMILESCc1cc(Br)ccc1NC(=O)C[NH+](C)Cc1cccc(C#N)c1
InChIInChI=1S/C18H18BrN3O/c1-13-8-16(19)6-7-17(13)21-18(23)12-22(2)11-15-5-3-4-14(9-15)10-20/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyLVCQGNSNWLRHMT-UHFFFAOYSA-O
MW373.27 g/mol
LogP2.28
Rot. Bonds5

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium (PubChem CID 9303360) has the molecular formula C18H19BrN3O+ and a molecular weight of 373.27 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium
PubChem CID9303360
Molecular FormulaC18H19BrN3O+
Molecular Weight373.27 g/mol
Exact Mass372.07
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium
SMILESCc1cc(Br)ccc1NC(=O)C[NH+](C)Cc1cccc(C#N)c1
InChIInChI=1S/C18H18BrN3O/c1-13-8-16(19)6-7-17(13)21-18(23)12-22(2)11-15-5-3-4-14(9-15)10-20/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyLVCQGNSNWLRHMT-UHFFFAOYSA-O
XLogP2.28
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588703
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303392
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
CID 9303377
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9332722
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024560
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303422
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium
CID 9038482
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794639
2-acetamidoethyl-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8790467
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9303229

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium (CID 9303360) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium is Cc1cc(Br)ccc1NC(=O)C[NH+](C)Cc1cccc(C#N)c1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium?
The InChIKey is LVCQGNSNWLRHMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18BrN3O/c1-13-8-16(19)6-7-17(13)21-18(23)12-22(2)11-15-5-3-4-14(9-15)10-20/h3-9H,11-12H2,1-2H3,(H,21,23)/p+1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium?
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium has a molecular weight of 373.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium is sourced from PubChem (CID 9303360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).