N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide

C13H16N2O4 — CID 55023434

IUPACN-(2-cyanoethyl)-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCC#N)c(OC)c1OC
InChIInChI=1S/C13H16N2O4/c1-17-10-6-5-9(11(18-2)12(10)19-3)13(16)15-8-4-7-14/h5-6H,4,8H2,1-3H3,(H,15,16)
InChIKeyDARLNIJLCZLDBZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.36
Rot. Bonds6

About N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide

N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide (PubChem CID 55023434) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2,3,4-trimethoxybenzamide
PubChem CID55023434
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-(2-cyanoethyl)-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCC#N)c(OC)c1OC
InChIInChI=1S/C13H16N2O4/c1-17-10-6-5-9(11(18-2)12(10)19-3)13(16)15-8-4-7-14/h5-6H,4,8H2,1-3H3,(H,15,16)
InChIKeyDARLNIJLCZLDBZ-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide
CID 62667011
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952
(2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate
CID 116819885
2,3,4-trimethoxy-N-(2-sulfamoylethyl)benzamide
CID 61068031
N-[(2S)-2-hydroxypropyl]-2,3,4-trimethoxybenzamide
CID 83030336
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428
N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide
CID 82472071
2,3,4-trimethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 9483233
ethyl 2-[(2,3,4-trimethoxybenzoyl)amino]acetate
CID 60816133
N-(cyanomethyl)-2,3,4-trimethoxy-N-propylbenzamide
CID 61226258
N-[3-(cyclopropylmethoxy)propyl]-2,3,4-trimethoxybenzamide
CID 46613320
N-(3-cyanopropyl)-2,6-dimethoxybenzamide
CID 62666063

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide?
The IUPAC name of N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide (CID 55023434) is N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NCCC#N)c(OC)c1OC.
What is the InChIKey of N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide?
The InChIKey is DARLNIJLCZLDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-17-10-6-5-9(11(18-2)12(10)19-3)13(16)15-8-4-7-14/h5-6H,4,8H2,1-3H3,(H,15,16).
What are the key properties of N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide?
N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide has a molecular weight of 264.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 55023434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).