3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide

C20H22N2O3 — CID 38713614

IUPAC3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
SMILESCOc1ccc(CCCN(C)C(=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-22(20(23)17-8-4-6-16(12-17)14-21)11-5-7-15-9-10-18(24-2)19(13-15)25-3/h4,6,8-10,12-13H,5,7,11H2,1-3H3
InChIKeyYBXZVWHHONEEIO-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.28
Rot. Bonds7

About 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide

3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide (PubChem CID 38713614) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
PubChem CID38713614
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
SMILESCOc1ccc(CCCN(C)C(=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-22(20(23)17-8-4-6-16(12-17)14-21)11-5-7-15-9-10-18(24-2)19(13-15)25-3/h4,6,8-10,12-13H,5,7,11H2,1-3H3
InChIKeyYBXZVWHHONEEIO-UHFFFAOYSA-N
XLogP3.28
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9468496
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide
CID 30857850
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
N-(3-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)-N-methylbenzamide
CID 70325221
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452
2-(N-acetyl-3-cyanoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113180877
4-cyano-N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]benzamide
CID 70065643
3-N-butyl-1-N-[(3,4-dimethoxyphenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109055697
3-cyano-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide
CID 16567569

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide?
The IUPAC name of 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide (CID 38713614) is 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide.
What is the SMILES notation for 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide?
The canonical SMILES for 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide is COc1ccc(CCCN(C)C(=O)c2cccc(C#N)c2)cc1OC.
What is the InChIKey of 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide?
The InChIKey is YBXZVWHHONEEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-22(20(23)17-8-4-6-16(12-17)14-21)11-5-7-15-9-10-18(24-2)19(13-15)25-3/h4,6,8-10,12-13H,5,7,11H2,1-3H3.
What are the key properties of 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide?
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide has a molecular weight of 338.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide is sourced from PubChem (CID 38713614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).