1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea

C21H24N2O4 — CID 112975008

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
SMILESO=C(NCCOc1cccc2c1CCCC2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c24-21(23-13-15-8-9-19-20(12-15)27-14-26-19)22-10-11-25-18-7-3-5-16-4-1-2-6-17(16)18/h3,5,7-9,12H,1-2,4,6,10-11,13-14H2,(H2,22,23,24)
InChIKeyXKJVGYHWHHCIOD-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.17
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea (PubChem CID 112975008) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
PubChem CID112975008
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
SMILESO=C(NCCOc1cccc2c1CCCC2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c24-21(23-13-15-8-9-19-20(12-15)27-14-26-19)22-10-11-25-18-7-3-5-16-4-1-2-6-17(16)18/h3,5,7-9,12H,1-2,4,6,10-11,13-14H2,(H2,22,23,24)
InChIKeyXKJVGYHWHHCIOD-UHFFFAOYSA-N
XLogP3.17
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]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

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-cyclohexyl-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
CID 112974981
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(3-bromophenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
CID 112975091
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 38164885
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
CID 75456637
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea (CID 112975008) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea is O=C(NCCOc1cccc2c1CCCC2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea?
The InChIKey is XKJVGYHWHHCIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-21(23-13-15-8-9-19-20(12-15)27-14-26-19)22-10-11-25-18-7-3-5-16-4-1-2-6-17(16)18/h3,5,7-9,12H,1-2,4,6,10-11,13-14H2,(H2,22,23,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea has a molecular weight of 368.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea is sourced from PubChem (CID 112975008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).