1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea

C15H13IN2O3 — CID 108868905

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1I
InChIInChI=1S/C15H13IN2O3/c16-11-3-1-2-4-12(11)18-15(19)17-8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyBFMLWIJTQKNDOK-UHFFFAOYSA-N
MW396.18 g/mol
LogP3.34
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea (PubChem CID 108868905) has the molecular formula C15H13IN2O3 and a molecular weight of 396.18 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
PubChem CID108868905
Molecular FormulaC15H13IN2O3
Molecular Weight396.18 g/mol
Exact Mass396.00
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1I
InChIInChI=1S/C15H13IN2O3/c16-11-3-1-2-4-12(11)18-15(19)17-8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyBFMLWIJTQKNDOK-UHFFFAOYSA-N
XLogP3.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)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-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 51168557
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976442
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 52569463
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
CID 175700636
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66164930

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea (CID 108868905) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea is O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea?
The InChIKey is BFMLWIJTQKNDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O3/c16-11-3-1-2-4-12(11)18-15(19)17-8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea has a molecular weight of 396.18 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea is sourced from PubChem (CID 108868905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).