(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate

C13H16N2O4 — CID 116819944

IUPAC(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate
SMILESCOc1cc(OC)cc(OC(=O)N(C)CCC#N)c1
InChIInChI=1S/C13H16N2O4/c1-15(6-4-5-14)13(16)19-12-8-10(17-2)7-11(9-12)18-3/h7-9H,4,6H2,1-3H3
InChIKeyXMGDVCQMKRYORB-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.05
Rot. Bonds5

About (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate

(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate (PubChem CID 116819944) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate
PubChem CID116819944
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate
SMILESCOc1cc(OC)cc(OC(=O)N(C)CCC#N)c1
InChIInChI=1S/C13H16N2O4/c1-15(6-4-5-14)13(16)19-12-8-10(17-2)7-11(9-12)18-3/h7-9H,4,6H2,1-3H3
InChIKeyXMGDVCQMKRYORB-UHFFFAOYSA-N
XLogP2.05
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
The IUPAC name of (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate (CID 116819944) is (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate.
What is the SMILES notation for (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
The canonical SMILES for (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate is COc1cc(OC)cc(OC(=O)N(C)CCC#N)c1.
What is the InChIKey of (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
The InChIKey is XMGDVCQMKRYORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-15(6-4-5-14)13(16)19-12-8-10(17-2)7-11(9-12)18-3/h7-9H,4,6H2,1-3H3.
What are the key properties of (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate has a molecular weight of 264.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate is sourced from PubChem (CID 116819944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).