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

C16H25N3O3 — CID 47081476

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
SMILESCCCN(CCN(C)C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O3/c1-4-7-19(9-8-18(2)3)16(20)17-11-13-5-6-14-15(10-13)22-12-21-14/h5-6,10H,4,7-9,11-12H2,1-3H3,(H,17,20)
InChIKeyJZHBIRRQMZIOSG-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.90
Rot. Bonds7

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

3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea (PubChem CID 47081476) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
PubChem CID47081476
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
SMILESCCCN(CCN(C)C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O3/c1-4-7-19(9-8-18(2)3)16(20)17-11-13-5-6-14-15(10-13)22-12-21-14/h5-6,10H,4,7-9,11-12H2,1-3H3,(H,17,20)
InChIKeyJZHBIRRQMZIOSG-UHFFFAOYSA-N
XLogP1.90
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
CID 62905595
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea (CID 47081476) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea is CCCN(CCN(C)C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea?
The InChIKey is JZHBIRRQMZIOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-7-19(9-8-18(2)3)16(20)17-11-13-5-6-14-15(10-13)22-12-21-14/h5-6,10H,4,7-9,11-12H2,1-3H3,(H,17,20).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea?
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea has a molecular weight of 307.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea is sourced from PubChem (CID 47081476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).