3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide

C17H16N2O3 — CID 99829830

IUPAC3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide
SMILESCOc1cc(OC)cc(N(C)C(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C17H16N2O3/c1-19(14-8-15(21-2)10-16(9-14)22-3)17(20)13-6-4-5-12(7-13)11-18/h4-10H,1-3H3
InChIKeyHQXZCQITFPANPO-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.85
Rot. Bonds4

About 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide

3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide (PubChem CID 99829830) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide
PubChem CID99829830
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide
SMILESCOc1cc(OC)cc(N(C)C(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C17H16N2O3/c1-19(14-8-15(21-2)10-16(9-14)22-3)17(20)13-6-4-5-12(7-13)11-18/h4-10H,1-3H3
InChIKeyHQXZCQITFPANPO-UHFFFAOYSA-N
XLogP2.85
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyanophenyl)-3-methoxy-N-methylbenzamide
CID 62982758
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969
3-cyano-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 7719235
N-(3-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)-N-methylbenzamide
CID 70325221
N-(4-cyanophenyl)-3-(dimethylamino)-N-methylbenzamide
CID 62983461
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
N-(4-cyanophenyl)-N-methyl-3-sulfanylbenzamide
CID 107028997
3,5-diamino-N-(3-cyanophenyl)-N-methylbenzamide
CID 62983145
N-(3-cyanophenyl)-3-hydroxy-N,4-dimethylbenzamide
CID 62983094
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide?
The IUPAC name of 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide (CID 99829830) is 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide.
What is the SMILES notation for 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide?
The canonical SMILES for 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide is COc1cc(OC)cc(N(C)C(=O)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide?
The InChIKey is HQXZCQITFPANPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-19(14-8-15(21-2)10-16(9-14)22-3)17(20)13-6-4-5-12(7-13)11-18/h4-10H,1-3H3.
What are the key properties of 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide?
3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide has a molecular weight of 296.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide is sourced from PubChem (CID 99829830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).