5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide

C22H19BrN4O2 — CID 4039694

IUPAC5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)c(C)c3)nc2c1
InChIInChI=1S/C22H19BrN4O2/c1-13-4-7-17(10-14(13)2)27-25-19-8-6-16(12-20(19)26-27)24-22(28)18-11-15(23)5-9-21(18)29-3/h4-12H,1-3H3,(H,24,28)
InChIKeyJIJLVOPNEGCNLR-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.06
Rot. Bonds4

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

5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide (PubChem CID 4039694) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
PubChem CID4039694
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)c(C)c3)nc2c1
InChIInChI=1S/C22H19BrN4O2/c1-13-4-7-17(10-14(13)2)27-25-19-8-6-16(12-20(19)26-27)24-22(28)18-11-15(23)5-9-21(18)29-3/h4-12H,1-3H3,(H,24,28)
InChIKeyJIJLVOPNEGCNLR-UHFFFAOYSA-N
XLogP5.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 1244941
3-(5-bromo-2-methoxyphenyl)-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]prop-2-enamide
CID 5161771
5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 1338406
5-[(5-bromo-2-methoxybenzoyl)amino]-2-methylbenzoic acid
CID 17296186
2-bromo-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220188
5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-methoxybenzamide
CID 17094295
2,3-dichloro-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220198
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2,4-dimethoxybenzamide
CID 17027052
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-2-methylbenzamide
CID 1102702
N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]-2-methoxybenzamide
CID 1216166
5-bromo-2-methoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1341227
5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
CID 1108421

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide (CID 4039694) is 5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)c(C)c3)nc2c1.
What is the InChIKey of 5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
The InChIKey is JIJLVOPNEGCNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-13-4-7-17(10-14(13)2)27-25-19-8-6-16(12-20(19)26-27)24-22(28)18-11-15(23)5-9-21(18)29-3/h4-12H,1-3H3,(H,24,28).
What are the key properties of 5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide?
5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide has a molecular weight of 451.32 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide is sourced from PubChem (CID 4039694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).