1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea

C19H17N3O4 — CID 112975914

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea
SMILESO=C(NCCOc1ccc2ncccc2c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O4/c23-19(22-14-3-6-17-18(11-14)26-12-25-17)21-8-9-24-15-4-5-16-13(10-15)2-1-7-20-16/h1-7,10-11H,8-9,12H2,(H2,21,22,23)
InChIKeyZGYIBIZSWZFILG-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.16
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea

1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea (PubChem CID 112975914) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea
PubChem CID112975914
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea
SMILESO=C(NCCOc1ccc2ncccc2c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O4/c23-19(22-14-3-6-17-18(11-14)26-12-25-17)21-8-9-24-15-4-5-16-13(10-15)2-1-7-20-16/h1-7,10-11H,8-9,12H2,(H2,21,22,23)
InChIKeyZGYIBIZSWZFILG-UHFFFAOYSA-N
XLogP3.16
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-quinolin-6-yloxyacetamide
CID 112978730
1-(4-fluorophenyl)-3-(2-quinolin-6-yloxyethyl)urea
CID 112975869
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-(4-piperidin-1-ylphenyl)-3-(2-quinolin-6-yloxyethyl)urea
CID 112975907
1-(2-quinolin-6-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 112975894
1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972484
2-methyl-N-(2-quinolin-6-yloxyethyl)propanamide
CID 113102128
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea
CID 112975219
1-(2-quinolin-6-yloxyethyl)-3-(2,4,6-trimethylphenyl)urea
CID 112975863
1-tert-butyl-3-(2-quinolin-6-yloxyethyl)urea
CID 112975832
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
CID 112975182
1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971485

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea (CID 112975914) is 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea is O=C(NCCOc1ccc2ncccc2c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea?
The InChIKey is ZGYIBIZSWZFILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-19(22-14-3-6-17-18(11-14)26-12-25-17)21-8-9-24-15-4-5-16-13(10-15)2-1-7-20-16/h1-7,10-11H,8-9,12H2,(H2,21,22,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea has a molecular weight of 351.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea is sourced from PubChem (CID 112975914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).