N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide

C20H18BrN3O — CID 113021470

IUPACN-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(Nc3ccc(C)cc3Br)nc2)c1
InChIInChI=1S/C20H18BrN3O/c1-13-4-3-5-15(10-13)20(25)23-16-7-9-19(22-12-16)24-18-8-6-14(2)11-17(18)21/h3-12H,1-2H3,(H,22,24)(H,23,25)
InChIKeyPISYAJREZBJJMD-UHFFFAOYSA-N
MW396.29 g/mol
LogP5.46
Rot. Bonds4

About N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide

N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide (PubChem CID 113021470) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide
PubChem CID113021470
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC NameN-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(Nc3ccc(C)cc3Br)nc2)c1
InChIInChI=1S/C20H18BrN3O/c1-13-4-3-5-15(10-13)20(25)23-16-7-9-19(22-12-16)24-18-8-6-14(2)11-17(18)21/h3-12H,1-2H3,(H,22,24)(H,23,25)
InChIKeyPISYAJREZBJJMD-UHFFFAOYSA-N
XLogP5.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.29
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(4-bromo-2-methylanilino)-3-pyridinyl]-3-methylbenzamide
CID 113021502
1-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-phenylurea
CID 113021474
N-[6-(3,5-dichloroanilino)-3-pyridinyl]-3-methylbenzamide
CID 113022321
3-chloro-N-[6-(2,4-dimethylanilino)-3-pyridinyl]benzamide
CID 113016786
N-[5-(2-bromo-4-methylanilino)-2-pyridinyl]pyridine-3-carboxamide
CID 113036060
3-methyl-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031421
N-[6-(2,4-dimethylanilino)-3-pyridinyl]pyridine-3-carboxamide
CID 113016789
N-[6-(cyclopropylamino)-3-pyridinyl]-3-methylbenzamide
CID 115268637
N-[6-(2,5-dimethylanilino)-3-pyridinyl]-3-methoxybenzamide
CID 113016868
N-[6-(cyclohexylamino)-3-pyridinyl]-3-methylbenzamide
CID 113010050
3-bromo-N-[6-(2-methoxyanilino)-3-pyridinyl]benzamide
CID 113019293
N-[6-(2,4-difluoroanilino)-3-pyridinyl]-3-fluorobenzamide
CID 113021858

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide?
The IUPAC name of N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide (CID 113021470) is N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide.
What is the SMILES notation for N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide?
The canonical SMILES for N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(Nc3ccc(C)cc3Br)nc2)c1.
What is the InChIKey of N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide?
The InChIKey is PISYAJREZBJJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O/c1-13-4-3-5-15(10-13)20(25)23-16-7-9-19(22-12-16)24-18-8-6-14(2)11-17(18)21/h3-12H,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide?
N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide has a molecular weight of 396.29 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-bromo-4-methylanilino)-3-pyridinyl]-3-methylbenzamide is sourced from PubChem (CID 113021470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).