1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea

C16H15IN2O3 — CID 108869065

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
SMILESO=C(NCC1COc2ccccc2O1)Nc1ccccc1I
InChIInChI=1S/C16H15IN2O3/c17-12-5-1-2-6-13(12)19-16(20)18-9-11-10-21-14-7-3-4-8-15(14)22-11/h1-8,11H,9-10H2,(H2,18,19,20)
InChIKeyMIHFPNWYUJUTOC-UHFFFAOYSA-N
MW410.21 g/mol
LogP3.25
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea (PubChem CID 108869065) has the molecular formula C16H15IN2O3 and a molecular weight of 410.21 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
PubChem CID108869065
Molecular FormulaC16H15IN2O3
Molecular Weight410.21 g/mol
Exact Mass410.01
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
SMILESO=C(NCC1COc2ccccc2O1)Nc1ccccc1I
InChIInChI=1S/C16H15IN2O3/c17-12-5-1-2-6-13(12)19-16(20)18-9-11-10-21-14-7-3-4-8-15(14)22-11/h1-8,11H,9-10H2,(H2,18,19,20)
InChIKeyMIHFPNWYUJUTOC-UHFFFAOYSA-N
XLogP3.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea
CID 129352572
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylurea
CID 108889241
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875391
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814200
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
CID 40954267
1-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108870211
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
1-(2-iodophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47193009
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150
1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea
CID 38169413

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea (CID 108869065) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea is O=C(NCC1COc2ccccc2O1)Nc1ccccc1I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea?
The InChIKey is MIHFPNWYUJUTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O3/c17-12-5-1-2-6-13(12)19-16(20)18-9-11-10-21-14-7-3-4-8-15(14)22-11/h1-8,11H,9-10H2,(H2,18,19,20).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea has a molecular weight of 410.21 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea is sourced from PubChem (CID 108869065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).