tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate

C16H22N2O4 — CID 82124820

IUPACtert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate
SMILESCOc1ccc(OC)c(C(C#N)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(19)18(4)13(10-17)12-9-11(20-5)7-8-14(12)21-6/h7-9,13H,1-6H3
InChIKeyIWCCVBNIELOODQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate

tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate (PubChem CID 82124820) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate
PubChem CID82124820
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate
SMILESCOc1ccc(OC)c(C(C#N)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(19)18(4)13(10-17)12-9-11(20-5)7-8-14(12)21-6/h7-9,13H,1-6H3
InChIKeyIWCCVBNIELOODQ-UHFFFAOYSA-N
XLogP3.14
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate
CID 82124732
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
2-[bis(prop-2-enyl)amino]-2-(2,5-dimethoxyphenyl)acetonitrile
CID 84757362
3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940352
3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
N-[1-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-methylacetamide
CID 116860821
(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 158073072
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
1-(2,5-dimethoxyphenyl)-1-N,2-N,2-N,2-tetramethylpropane-1,2-diamine
CID 79053298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate (CID 82124820) is tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate is COc1ccc(OC)c(C(C#N)N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate?
The InChIKey is IWCCVBNIELOODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(19)18(4)13(10-17)12-9-11(20-5)7-8-14(12)21-6/h7-9,13H,1-6H3.
What are the key properties of tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate?
tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate has a molecular weight of 306.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 82124820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).