3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide

C19H20BrN3O3 — CID 99148421

IUPAC3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1c(Br)cc(C(=O)N(CCC#N)Cc2cccnc2)cc1OC
InChIInChI=1S/C19H20BrN3O3/c1-3-26-18-16(20)10-15(11-17(18)25-2)19(24)23(9-5-7-21)13-14-6-4-8-22-12-14/h4,6,8,10-12H,3,5,9,13H2,1-2H3
InChIKeyJGPGLZIKFMVUGT-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.81
Rot. Bonds8

About 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide

3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 99148421) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
PubChem CID99148421
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1c(Br)cc(C(=O)N(CCC#N)Cc2cccnc2)cc1OC
InChIInChI=1S/C19H20BrN3O3/c1-3-26-18-16(20)10-15(11-17(18)25-2)19(24)23(9-5-7-21)13-14-6-4-8-22-12-14/h4,6,8,10-12H,3,5,9,13H2,1-2H3
InChIKeyJGPGLZIKFMVUGT-UHFFFAOYSA-N
XLogP3.81
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 78805528
4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99157401
3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 60519812
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911773
3-chloro-4-ethoxy-5-methoxy-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 47068322
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
4-amino-N-(2-cyanoethyl)-3-methoxy-N-(pyridin-3-ylmethyl)butanamide
CID 103154249
N-(2-cyanoethyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43582269
N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 51098170
N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 78800017

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide (CID 99148421) is 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide is CCOc1c(Br)cc(C(=O)N(CCC#N)Cc2cccnc2)cc1OC.
What is the InChIKey of 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is JGPGLZIKFMVUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-3-26-18-16(20)10-15(11-17(18)25-2)19(24)23(9-5-7-21)13-14-6-4-8-22-12-14/h4,6,8,10-12H,3,5,9,13H2,1-2H3.
What are the key properties of 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide?
3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 418.29 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 99148421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).