3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide

C24H21BrN4O2 — CID 5161771

IUPAC3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccc2nn(-c3ccc(C)c(C)c3)nc2c1
InChIInChI=1S/C24H21BrN4O2/c1-15-4-8-20(12-16(15)2)29-27-21-9-7-19(14-22(21)28-29)26-24(30)11-5-17-13-18(25)6-10-23(17)31-3/h4-14H,1-3H3,(H,26,30)
InChIKeyYWZLCKPQJINALV-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.46
Rot. Bonds5

About 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide

3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide (PubChem CID 5161771) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide
PubChem CID5161771
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccc2nn(-c3ccc(C)c(C)c3)nc2c1
InChIInChI=1S/C24H21BrN4O2/c1-15-4-8-20(12-16(15)2)29-27-21-9-7-19(14-22(21)28-29)26-24(30)11-5-17-13-18(25)6-10-23(17)31-3/h4-14H,1-3H3,(H,26,30)
InChIKeyYWZLCKPQJINALV-UHFFFAOYSA-N
XLogP5.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide 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

5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 4039694
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727185
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
CID 23097516
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17117114
3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1395820
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide
CID 17319031

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide (CID 5161771) is 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)Nc1ccc2nn(-c3ccc(C)c(C)c3)nc2c1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide?
The InChIKey is YWZLCKPQJINALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-15-4-8-20(12-16(15)2)29-27-21-9-7-19(14-22(21)28-29)26-24(30)11-5-17-13-18(25)6-10-23(17)31-3/h4-14H,1-3H3,(H,26,30).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide has a molecular weight of 477.36 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide is sourced from PubChem (CID 5161771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).