1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea

C20H19N3O3 — CID 86864145

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)NCc1cccc2cccnc12
InChIInChI=1S/C20H19N3O3/c24-20(22-10-8-14-6-7-17-18(11-14)26-13-25-17)23-12-16-4-1-3-15-5-2-9-21-19(15)16/h1-7,9,11H,8,10,12-13H2,(H2,22,23,24)
InChIKeyJYOPUMTXNUBGMH-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.01
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea (PubChem CID 86864145) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
PubChem CID86864145
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)NCc1cccc2cccnc12
InChIInChI=1S/C20H19N3O3/c24-20(22-10-8-14-6-7-17-18(11-14)26-13-25-17)23-12-16-4-1-3-15-5-2-9-21-19(15)16/h1-7,9,11H,8,10,12-13H2,(H2,22,23,24)
InChIKeyJYOPUMTXNUBGMH-UHFFFAOYSA-N
XLogP3.01
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)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)-2-quinolin-8-ylacetamide
CID 51306954
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111380236
1-(3-hydroxypropyl)-3-(quinolin-8-ylmethyl)urea
CID 110909304
3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide
CID 109022845
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86841692
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(quinolin-8-ylmethyl)imidazolidine-2,4-dione
CID 51294095
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111188800
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 38205059
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 86994191
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
N-(1,3-benzodioxol-5-ylmethyl)quinoline-8-sulfonamide
CID 2056026

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea (CID 86864145) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea is O=C(NCCc1ccc2c(c1)OCO2)NCc1cccc2cccnc12.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea?
The InChIKey is JYOPUMTXNUBGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-20(22-10-8-14-6-7-17-18(11-14)26-13-25-17)23-12-16-4-1-3-15-5-2-9-21-19(15)16/h1-7,9,11H,8,10,12-13H2,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea has a molecular weight of 349.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea is sourced from PubChem (CID 86864145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).