1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea

C13H19N3O3 — CID 110372033

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19N3O3/c1-16(2)6-5-14-13(17)15-8-10-3-4-11-12(7-10)19-9-18-11/h3-4,7H,5-6,8-9H2,1-2H3,(H2,14,15,17)
InChIKeyBIPXQWFAYAYMQJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.78
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea (PubChem CID 110372033) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
PubChem CID110372033
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19N3O3/c1-16(2)6-5-14-13(17)15-8-10-3-4-11-12(7-10)19-9-18-11/h3-4,7H,5-6,8-9H2,1-2H3,(H2,14,15,17)
InChIKeyBIPXQWFAYAYMQJ-UHFFFAOYSA-N
XLogP0.78
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
CID 75456637
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110767459
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea (CID 110372033) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is BIPXQWFAYAYMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-16(2)6-5-14-13(17)15-8-10-3-4-11-12(7-10)19-9-18-11/h3-4,7H,5-6,8-9H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 265.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 110372033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).