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

C13H26N2O3 — CID 108911465

IUPAC3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea
SMILESCOCCN(CCOC)C(=O)N/C=C/C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-13(2,3)6-7-14-12(16)15(8-10-17-4)9-11-18-5/h6-7H,8-11H2,1-5H3,(H,14,16)/b7-6+
InChIKeyDMDIKVYGGOHLGO-VOTSOKGWSA-N
MW258.36 g/mol
LogP1.85
Rot. Bonds7

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

3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea (PubChem CID 108911465) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea
PubChem CID108911465
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea
SMILESCOCCN(CCOC)C(=O)N/C=C/C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-13(2,3)6-7-14-12(16)15(8-10-17-4)9-11-18-5/h6-7H,8-11H2,1-5H3,(H,14,16)/b7-6+
InChIKeyDMDIKVYGGOHLGO-VOTSOKGWSA-N
XLogP1.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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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Related Compounds

1,1-bis(2-methoxyethyl)-3-[(E)-2-methylbut-1-enyl]urea
CID 108914394
3-ethyl-1,1-bis(2-methoxyethyl)urea
CID 108890462
3-amino-N-(2-methoxyethyl)-3-methyl-N-prop-2-enylbutanamide
CID 103338897
2-amino-N-(2-methoxyethyl)-2-methyl-N-prop-2-enylpropanamide
CID 103338789
3-ethyl-1-(2-methoxyethyl)-1-prop-2-enylurea
CID 103338592
3-[(E)-2-cyclopropylprop-1-enyl]-1,1-bis(2-methoxyethyl)urea
CID 108915513
4-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
CID 103339539
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
3-[acetyl(2-methoxyethyl)amino]-N-prop-2-enylpropanamide
CID 113116872
N-(2-methoxyethyl)-3-oxo-N-prop-2-enylbutanamide
CID 103338945
1,1-bis(2-methoxyethyl)-3-(oxan-4-ylidenemethyl)urea
CID 108913275
2-[bis(2-methoxyethyl)carbamoylamino]-2-cyclopropylpropanoic acid
CID 61418982

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea?
The IUPAC name of 3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea (CID 108911465) is 3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea.
What is the SMILES notation for 3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea?
The canonical SMILES for 3-[(E)-3,3-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)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea?
The InChIKey is DMDIKVYGGOHLGO-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-13(2,3)6-7-14-12(16)15(8-10-17-4)9-11-18-5/h6-7H,8-11H2,1-5H3,(H,14,16)/b7-6+.
What are the key properties of 3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea?
3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea has a molecular weight of 258.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea is sourced from PubChem (CID 108911465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).