N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide

C20H22N2O3 — CID 39858958

IUPACN-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
SMILESCCOc1ccc(C(=O)N(C)Cc2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C20H22N2O3/c1-4-24-18-11-10-17(12-19(18)25-5-2)20(23)22(3)14-16-8-6-15(13-21)7-9-16/h6-12H,4-5,14H2,1-3H3
InChIKeyAUMSSXSJMPIRPQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.63
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide

N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide (PubChem CID 39858958) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
PubChem CID39858958
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
SMILESCCOc1ccc(C(=O)N(C)Cc2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C20H22N2O3/c1-4-24-18-11-10-17(12-19(18)25-5-2)20(23)22(3)14-16-8-6-15(13-21)7-9-16/h6-12H,4-5,14H2,1-3H3
InChIKeyAUMSSXSJMPIRPQ-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-ethoxy-4-[methyl-[(4-methylphenyl)methyl]carbamoyl]phenoxy]acetic acid
CID 119179457
4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 8501398
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 39891647
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide
CID 79459673
4-ethoxy-3-methoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 78771375
2-(4-cyano-2-ethoxyphenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 39428702
N-[(4-fluorophenyl)methyl]-N-methyl-3,4-dipropoxybenzamide
CID 55358457
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032
N-[(4-cyanophenyl)methyl]-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
CID 39861425
N-[(4-cyanophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 46587460
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide (CID 39858958) is N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide is CCOc1ccc(C(=O)N(C)Cc2ccc(C#N)cc2)cc1OCC.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide?
The InChIKey is AUMSSXSJMPIRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-4-24-18-11-10-17(12-19(18)25-5-2)20(23)22(3)14-16-8-6-15(13-21)7-9-16/h6-12H,4-5,14H2,1-3H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide?
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide has a molecular weight of 338.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide is sourced from PubChem (CID 39858958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).