1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea

C12H16N2O3 — CID 17277591

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
SMILESCCCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O3/c1-2-5-13-12(15)14-7-9-3-4-10-11(6-9)17-8-16-10/h3-4,6H,2,5,7-8H2,1H3,(H2,13,14,15)
InChIKeyIIAVTWFNOFAPBT-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.62
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea (PubChem CID 17277591) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
PubChem CID17277591
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
SMILESCCCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O3/c1-2-5-13-12(15)14-7-9-3-4-10-11(6-9)17-8-16-10/h3-4,6H,2,5,7-8H2,1H3,(H2,13,14,15)
InChIKeyIIAVTWFNOFAPBT-UHFFFAOYSA-N
XLogP1.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
CID 75456637
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea (CID 17277591) is 1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea is CCCNC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea?
The InChIKey is IIAVTWFNOFAPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-5-13-12(15)14-7-9-3-4-10-11(6-9)17-8-16-10/h3-4,6H,2,5,7-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea has a molecular weight of 236.27 g/mol, XLogP of 1.62, 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-propylurea is sourced from PubChem (CID 17277591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).