N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide

C13H16N2O4 — CID 131860566

IUPACN-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide
SMILESCCOC(C#N)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16N2O4/c1-4-19-12(8-14)15-13(16)9-5-6-10(17-2)11(7-9)18-3/h5-7,12H,4H2,1-3H3,(H,15,16)
InChIKeyTYGZQEJLCPCNMM-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.32
Rot. Bonds6

About N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide

N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide (PubChem CID 131860566) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide
PubChem CID131860566
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide
SMILESCCOC(C#N)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16N2O4/c1-4-19-12(8-14)15-13(16)9-5-6-10(17-2)11(7-9)18-3/h5-7,12H,4H2,1-3H3,(H,15,16)
InChIKeyTYGZQEJLCPCNMM-UHFFFAOYSA-N
XLogP1.32
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[cyano(ethoxy)methyl]benzamide
CID 131860579
N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027
N-[(2S)-butan-2-yl]-3-ethoxy-4-methoxybenzamide
CID 94335981
2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046
N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide
CID 114311669
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 30035134
3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 785401
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
3-ethoxy-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 43418103
1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 18206879
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998

Frequently Asked Questions

What is the IUPAC name of N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide (CID 131860566) is N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide is CCOC(C#N)NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide?
The InChIKey is TYGZQEJLCPCNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-4-19-12(8-14)15-13(16)9-5-6-10(17-2)11(7-9)18-3/h5-7,12H,4H2,1-3H3,(H,15,16).
What are the key properties of N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide?
N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide has a molecular weight of 264.28 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 131860566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).