3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea

C18H21N3O3 — CID 113217368

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCN(CCc1ccncc1)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3/c1-21(11-7-14-4-8-19-9-5-14)18(22)20-10-6-15-2-3-16-17(12-15)24-13-23-16/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,20,22)
InChIKeyRWXQQAAQIMIWGA-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.24
Rot. Bonds6

About 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea

3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea (PubChem CID 113217368) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
PubChem CID113217368
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCN(CCc1ccncc1)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3/c1-21(11-7-14-4-8-19-9-5-14)18(22)20-10-6-15-2-3-16-17(12-15)24-13-23-16/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,20,22)
InChIKeyRWXQQAAQIMIWGA-UHFFFAOYSA-N
XLogP2.24
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108947159
3-[2-(3-chlorophenyl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989264
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001489
1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108989235
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001593
2-(1,3-benzodioxol-5-yl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide
CID 56933401
1-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-pyridin-4-ylethyl)cyclopropane-1-carboxamide
CID 113198851
N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108508568
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309098
2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]acetic acid
CID 60914415
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea (CID 113217368) is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea is CN(CCc1ccncc1)C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The InChIKey is RWXQQAAQIMIWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21(11-7-14-4-8-19-9-5-14)18(22)20-10-6-15-2-3-16-17(12-15)24-13-23-16/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,20,22).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea has a molecular weight of 327.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea is sourced from PubChem (CID 113217368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).