3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea

C11H21N3O2 — CID 55220407

IUPAC3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(CCC#N)C(=O)NC(C)(C)C
InChIInChI=1S/C11H21N3O2/c1-11(2,3)13-10(15)14(7-5-6-12)8-9-16-4/h5,7-9H2,1-4H3,(H,13,15)
InChIKeyWFZXVIBJXGHMSX-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.36
Rot. Bonds5

About 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea

3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea (PubChem CID 55220407) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
PubChem CID55220407
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(CCC#N)C(=O)NC(C)(C)C
InChIInChI=1S/C11H21N3O2/c1-11(2,3)13-10(15)14(7-5-6-12)8-9-16-4/h5,7-9H2,1-4H3,(H,13,15)
InChIKeyWFZXVIBJXGHMSX-UHFFFAOYSA-N
XLogP1.36
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea 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

4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 63286688
N-(2-cyanoethyl)-N-(2-methoxyethyl)-4,4-dimethylpentanamide
CID 113239763
1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63285915
3-chloro-N-[2-cyanoethyl(2-methoxyethyl)carbamoyl]propanamide
CID 63286811
3-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63286955
2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63681268
N-(2-cyanoethyl)-N-ethyl-3-methoxypropanamide
CID 62589868
(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63286518
(2R)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756766
3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid
CID 63286649
5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 63285346
cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114092315

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea?
The IUPAC name of 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea (CID 55220407) is 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea is COCCN(CCC#N)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea?
The InChIKey is WFZXVIBJXGHMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(2,3)13-10(15)14(7-5-6-12)8-9-16-4/h5,7-9H2,1-4H3,(H,13,15).
What are the key properties of 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea?
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea has a molecular weight of 227.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 55220407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).