N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide

C18H18BrN5O2 — CID 46296398

IUPACN-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)nnn3C)c(Br)c1
InChIInChI=1S/C18H18BrN5O2/c1-11-4-6-14(13(19)8-11)20-17(25)10-23(2)18(26)12-5-7-16-15(9-12)21-22-24(16)3/h4-9H,10H2,1-3H3,(H,20,25)
InChIKeyJCZYHMTXUZAZTK-UHFFFAOYSA-N
MW416.28 g/mol
LogP2.75
Rot. Bonds4

About N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide

N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide (PubChem CID 46296398) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
PubChem CID46296398
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC NameN-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)nnn3C)c(Br)c1
InChIInChI=1S/C18H18BrN5O2/c1-11-4-6-14(13(19)8-11)20-17(25)10-23(2)18(26)12-5-7-16-15(9-12)21-22-24(16)3/h4-9H,10H2,1-3H3,(H,20,25)
InChIKeyJCZYHMTXUZAZTK-UHFFFAOYSA-N
XLogP2.75
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,5-difluoroanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
CID 46296368
N-[2-(4-chloroanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
CID 46296374
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethyl-1-phenylbenzimidazole-5-carboxamide
CID 27800536
1-cyclopentyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzotriazole-5-carboxamide
CID 46296501
2-(benzotriazol-1-yl)-N-(2-bromo-4-methylphenyl)acetamide
CID 856354
N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide
CID 46296466
3,4-dichloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 2672632
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302951
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N,4-dimethyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 155944690
N-(2-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742902
3-(2-bromo-4-methylphenyl)-1-ethyl-1-methylurea
CID 78917161

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide (CID 46296398) is N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide is Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)nnn3C)c(Br)c1.
What is the InChIKey of N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide?
The InChIKey is JCZYHMTXUZAZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-11-4-6-14(13(19)8-11)20-17(25)10-23(2)18(26)12-5-7-16-15(9-12)21-22-24(16)3/h4-9H,10H2,1-3H3,(H,20,25).
What are the key properties of N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide?
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide has a molecular weight of 416.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 46296398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).