1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea

C17H18N2O5 — CID 112971485

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea
SMILESCOc1ccccc1OCCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O5/c1-21-13-4-2-3-5-14(13)22-9-8-18-17(20)19-12-6-7-15-16(10-12)24-11-23-15/h2-7,10H,8-9,11H2,1H3,(H2,18,19,20)
InChIKeyVTQNGAJEUFQOJD-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.62
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea (PubChem CID 112971485) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea
PubChem CID112971485
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea
SMILESCOc1ccccc1OCCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O5/c1-21-13-4-2-3-5-14(13)22-9-8-18-17(20)19-12-6-7-15-16(10-12)24-11-23-15/h2-7,10H,8-9,11H2,1H3,(H2,18,19,20)
InChIKeyVTQNGAJEUFQOJD-UHFFFAOYSA-N
XLogP2.62
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.62
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

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2,3-dimethoxyphenoxy)ethyl]urea
CID 112975574
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
CID 112975182
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
N-[2-methoxy-4-[2-(2-methoxyphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 55744137
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321
1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971484
N-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenoxy)propanamide
CID 2082414
N-(1,3-benzodioxol-5-yl)-3-[(2-methoxyphenyl)methylamino]propanamide
CID 109022229
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972484
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea (CID 112971485) is 1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea is COc1ccccc1OCCNC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea?
The InChIKey is VTQNGAJEUFQOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-21-13-4-2-3-5-14(13)22-9-8-18-17(20)19-12-6-7-15-16(10-12)24-11-23-15/h2-7,10H,8-9,11H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea has a molecular weight of 330.34 g/mol, XLogP of 2.62, 6 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-(2-methoxyphenoxy)ethyl]urea is sourced from PubChem (CID 112971485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).