ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate

C17H24N2O4 — CID 163987712

IUPACethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate
SMILESCCOC(=O)NCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C17H24N2O4/c1-6-23-16(20)19-11-17(10-18,12(2)3)13-7-8-14(21-4)15(9-13)22-5/h7-9,12H,6,11H2,1-5H3,(H,19,20)
InChIKeyTXUOXVHLFWKADM-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.87
Rot. Bonds7

About ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate

ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate (PubChem CID 163987712) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate
PubChem CID163987712
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate
SMILESCCOC(=O)NCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C17H24N2O4/c1-6-23-16(20)19-11-17(10-18,12(2)3)13-7-8-14(21-4)15(9-13)22-5/h7-9,12H,6,11H2,1-5H3,(H,19,20)
InChIKeyTXUOXVHLFWKADM-UHFFFAOYSA-N
XLogP2.87
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate
CID 10592769
tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate
CID 70442204
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile
CID 59412306
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride
CID 173408302
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate (CID 163987712) is ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate is CCOC(=O)NCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.
What is the InChIKey of ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate?
The InChIKey is TXUOXVHLFWKADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-6-23-16(20)19-11-17(10-18,12(2)3)13-7-8-14(21-4)15(9-13)22-5/h7-9,12H,6,11H2,1-5H3,(H,19,20).
What are the key properties of ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate?
ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate is sourced from PubChem (CID 163987712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).