1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C21H25N3O3 — CID 46493843

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C21H25N3O3/c25-21(22-12-16-7-8-19-20(11-16)27-15-26-19)23-13-17-5-1-2-6-18(17)14-24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10,12-15H2,(H2,22,23,25)
InChIKeyYROJDKWHJIGIEY-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.01
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 46493843) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID46493843
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C21H25N3O3/c25-21(22-12-16-7-8-19-20(11-16)27-15-26-19)23-13-17-5-1-2-6-18(17)14-24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10,12-15H2,(H2,22,23,25)
InChIKeyYROJDKWHJIGIEY-UHFFFAOYSA-N
XLogP3.01
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 30304866
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31949495
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 52569463
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374653
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 55743895
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
CID 108868905
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 100856062
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 46493843) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccc2c(c1)OCO2)NCc1ccccc1CN1CCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is YROJDKWHJIGIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(22-12-16-7-8-19-20(11-16)27-15-26-19)23-13-17-5-1-2-6-18(17)14-24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10,12-15H2,(H2,22,23,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 367.45 g/mol, XLogP of 3.01, 6 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-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 46493843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).