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

C15H22N2O3 — CID 47160647

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-2-3-4-8-16-15(18)17-9-7-12-5-6-13-14(10-12)20-11-19-13/h5-6,10H,2-4,7-9,11H2,1H3,(H2,16,17,18)
InChIKeyZKOXWEAKPHTLHV-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.45
Rot. Bonds7

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea (PubChem CID 47160647) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
PubChem CID47160647
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-2-3-4-8-16-15(18)17-9-7-12-5-6-13-14(10-12)20-11-19-13/h5-6,10H,2-4,7-9,11H2,1H3,(H2,16,17,18)
InChIKeyZKOXWEAKPHTLHV-UHFFFAOYSA-N
XLogP2.45
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 87000378
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
CID 87011212
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
CID 113217399
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea (CID 47160647) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea is CCCCCNC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea?
The InChIKey is ZKOXWEAKPHTLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-4-8-16-15(18)17-9-7-12-5-6-13-14(10-12)20-11-19-13/h5-6,10H,2-4,7-9,11H2,1H3,(H2,16,17,18).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea has a molecular weight of 278.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea is sourced from PubChem (CID 47160647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).