3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide

C21H17BrCl2N2O2 — CID 168853687

IUPAC3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cc(Br)cc(C(=O)N(Cc2cccnc2)Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H17BrCl2N2O2/c1-28-19-8-16(7-17(22)9-19)21(27)26(12-14-3-2-6-25-11-14)13-15-4-5-18(23)10-20(15)24/h2-11H,12-13H2,1H3
InChIKeyXKSUSGKXOPJUMD-UHFFFAOYSA-N
MW480.19 g/mol
LogP6.00
Rot. Bonds6

About 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide

3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 168853687) has the molecular formula C21H17BrCl2N2O2 and a molecular weight of 480.19 g/mol. Its IUPAC name is 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
PubChem CID168853687
Molecular FormulaC21H17BrCl2N2O2
Molecular Weight480.19 g/mol
Exact Mass477.99
IUPAC Name3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cc(Br)cc(C(=O)N(Cc2cccnc2)Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H17BrCl2N2O2/c1-28-19-8-16(7-17(22)9-19)21(27)26(12-14-3-2-6-25-11-14)13-15-4-5-18(23)10-20(15)24/h2-11H,12-13H2,1H3
InChIKeyXKSUSGKXOPJUMD-UHFFFAOYSA-N
XLogP6.00
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.19
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 168853797
N-[(2,4-dichlorophenyl)methyl]-3,4,5-trifluoro-N-(pyridin-3-ylmethyl)benzamide
CID 168853794
2-bromo-4-chloro-N-[(2,4-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 168853809
N-[(2,4-dichlorophenyl)methyl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 168853808
N-[(2,4-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 168853651
1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715
3,5-dimethoxy-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 6734292
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 1458783
3-chloro-4-ethoxy-5-methoxy-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 47068322
N-[(3,5-dichlorophenyl)methyl]-4-fluoro-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 168853803
N-[(2,4-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
CID 168853730
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide (CID 168853687) is 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide is COc1cc(Br)cc(C(=O)N(Cc2cccnc2)Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is XKSUSGKXOPJUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2N2O2/c1-28-19-8-16(7-17(22)9-19)21(27)26(12-14-3-2-6-25-11-14)13-15-4-5-18(23)10-20(15)24/h2-11H,12-13H2,1H3.
What are the key properties of 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide?
3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 480.19 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,4-dichlorophenyl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 168853687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).