4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide

C18H18BrN3O3 — CID 99157401

IUPAC4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cc(C(=O)N(CCC#N)Cc2cccnc2)cc(OC)c1Br
InChIInChI=1S/C18H18BrN3O3/c1-24-15-9-14(10-16(25-2)17(15)19)18(23)22(8-4-6-20)12-13-5-3-7-21-11-13/h3,5,7,9-11H,4,8,12H2,1-2H3
InChIKeyDPPVVQADRXJQBR-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.42
Rot. Bonds7

About 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide

4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 99157401) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
PubChem CID99157401
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cc(C(=O)N(CCC#N)Cc2cccnc2)cc(OC)c1Br
InChIInChI=1S/C18H18BrN3O3/c1-24-15-9-14(10-16(25-2)17(15)19)18(23)22(8-4-6-20)12-13-5-3-7-21-11-13/h3,5,7,9-11H,4,8,12H2,1-2H3
InChIKeyDPPVVQADRXJQBR-UHFFFAOYSA-N
XLogP3.42
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99148421
3-chloro-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 78805528
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 60519812
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013413
N-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3339948
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide (CID 99157401) is 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide is COc1cc(C(=O)N(CCC#N)Cc2cccnc2)cc(OC)c1Br.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is DPPVVQADRXJQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-24-15-9-14(10-16(25-2)17(15)19)18(23)22(8-4-6-20)12-13-5-3-7-21-11-13/h3,5,7,9-11H,4,8,12H2,1-2H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide?
4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 404.26 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 99157401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).