ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate

C16H18N2O6 — CID 177431632

IUPACethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H18N2O6/c1-5-24-16(20)18-15(19)11(9-17)6-10-7-12(21-2)14(23-4)13(8-10)22-3/h6-8H,5H2,1-4H3,(H,18,19,20)/b11-6-
InChIKeyXWOSRUOGIMWLFO-WDZFZDKYSA-N
MW334.33 g/mol
LogP1.89
Rot. Bonds6

About ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate

ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate (PubChem CID 177431632) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
PubChem CID177431632
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Nameethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H18N2O6/c1-5-24-16(20)18-15(19)11(9-17)6-10-7-12(21-2)14(23-4)13(8-10)22-3/h6-8H,5H2,1-4H3,(H,18,19,20)/b11-6-
InChIKeyXWOSRUOGIMWLFO-WDZFZDKYSA-N
XLogP1.89
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate (CID 177431632) is ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate?
The InChIKey is XWOSRUOGIMWLFO-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-5-24-16(20)18-15(19)11(9-17)6-10-7-12(21-2)14(23-4)13(8-10)22-3/h6-8H,5H2,1-4H3,(H,18,19,20)/b11-6-.
What are the key properties of ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate?
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate has a molecular weight of 334.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate is sourced from PubChem (CID 177431632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).