3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide

C25H22BrN3O3 — CID 112832674

IUPAC3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C25H22BrN3O3/c1-32-13-12-29(17-19-10-8-18(16-27)9-11-19)25(31)21-5-3-7-23(15-21)28-24(30)20-4-2-6-22(26)14-20/h2-11,14-15H,12-13,17H2,1H3,(H,28,30)
InChIKeyBFLKLRZXPJKXGK-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.86
Rot. Bonds8

About 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide

3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 112832674) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide
PubChem CID112832674
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C25H22BrN3O3/c1-32-13-12-29(17-19-10-8-18(16-27)9-11-19)25(31)21-5-3-7-23(15-21)28-24(30)20-4-2-6-22(26)14-20/h2-11,14-15H,12-13,17H2,1H3,(H,28,30)
InChIKeyBFLKLRZXPJKXGK-UHFFFAOYSA-N
XLogP4.86
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 121085063
4-benzamido-N-[(4-cyanophenyl)methyl]-N-propylbenzamide
CID 55593914
1-N-(3-cyanophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056658
N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23766917
N,N-diethyl-3-[[3-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 55996557
N-benzyl-3-(methanesulfonamido)-N-(2-methoxyethyl)benzamide
CID 31236388
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109056644
3-[[4-(diethylaminomethyl)benzoyl]amino]-N,N-diethylbenzamide
CID 55645545
(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 31177127
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-iodobenzamide
CID 55717328
3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
CID 122028958

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide (CID 112832674) is 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide is COCCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is BFLKLRZXPJKXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-32-13-12-29(17-19-10-8-18(16-27)9-11-19)25(31)21-5-3-7-23(15-21)28-24(30)20-4-2-6-22(26)14-20/h2-11,14-15H,12-13,17H2,1H3,(H,28,30).
What are the key properties of 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide?
3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 492.37 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 112832674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).