3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea

C13H26N2O3 — CID 108914767

IUPAC3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea
SMILESCOCCN(CCOC)C(=O)N/C=C(\C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-11(2)12(3)10-14-13(16)15(6-8-17-4)7-9-18-5/h10-11H,6-9H2,1-5H3,(H,14,16)/b12-10+
InChIKeyDSBURQDXGLXKMM-ZRDIBKRKSA-N
MW258.36 g/mol
LogP1.85
Rot. Bonds8

About 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea

3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea (PubChem CID 108914767) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea
PubChem CID108914767
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea
SMILESCOCCN(CCOC)C(=O)N/C=C(\C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-11(2)12(3)10-14-13(16)15(6-8-17-4)7-9-18-5/h10-11H,6-9H2,1-5H3,(H,14,16)/b12-10+
InChIKeyDSBURQDXGLXKMM-ZRDIBKRKSA-N
XLogP1.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea?
The IUPAC name of 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea (CID 108914767) is 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea.
What is the SMILES notation for 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea?
The canonical SMILES for 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea is COCCN(CCOC)C(=O)N/C=C(\C)C(C)C.
What is the InChIKey of 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea?
The InChIKey is DSBURQDXGLXKMM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-11(2)12(3)10-14-13(16)15(6-8-17-4)7-9-18-5/h10-11H,6-9H2,1-5H3,(H,14,16)/b12-10+.
What are the key properties of 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea?
3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea has a molecular weight of 258.36 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea is sourced from PubChem (CID 108914767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).