1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea

C15H20N2O3 — CID 108914614

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)NCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C15H20N2O3/c1-10(2)11(3)7-16-15(18)17-8-12-4-5-13-14(6-12)20-9-19-13/h4-7,10H,8-9H2,1-3H3,(H2,16,17,18)/b11-7+
InChIKeyZWAQKLCLECFADE-YRNVUSSQSA-N
MW276.34 g/mol
LogP2.77
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea (PubChem CID 108914614) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
PubChem CID108914614
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)NCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C15H20N2O3/c1-10(2)11(3)7-16-15(18)17-8-12-4-5-13-14(6-12)20-9-19-13/h4-7,10H,8-9H2,1-3H3,(H2,16,17,18)/b11-7+
InChIKeyZWAQKLCLECFADE-YRNVUSSQSA-N
XLogP2.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903510
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 38221399
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea (CID 108914614) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea is C/C(=C\NC(=O)NCc1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The InChIKey is ZWAQKLCLECFADE-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)11(3)7-16-15(18)17-8-12-4-5-13-14(6-12)20-9-19-13/h4-7,10H,8-9H2,1-3H3,(H2,16,17,18)/b11-7+.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea has a molecular weight of 276.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea is sourced from PubChem (CID 108914614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).