1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea

C15H13BrN2O3 — CID 1245708

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
SMILESO=C(NCc1ccccc1Br)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13BrN2O3/c16-12-4-2-1-3-10(12)8-17-15(19)18-11-5-6-13-14(7-11)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyKDMOAYMPKPZQEF-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.50
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea (PubChem CID 1245708) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
PubChem CID1245708
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
SMILESO=C(NCc1ccccc1Br)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13BrN2O3/c16-12-4-2-1-3-10(12)8-17-15(19)18-11-5-6-13-14(7-11)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyKDMOAYMPKPZQEF-UHFFFAOYSA-N
XLogP3.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)acetamide
CID 113098813
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
CID 71782217
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213317
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
CID 35046151
1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 86867482

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea (CID 1245708) is 1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea is O=C(NCc1ccccc1Br)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea?
The InChIKey is KDMOAYMPKPZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-12-4-2-1-3-10(12)8-17-15(19)18-11-5-6-13-14(7-11)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea has a molecular weight of 349.18 g/mol, XLogP of 3.50, 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-yl)-3-[(2-bromophenyl)methyl]urea is sourced from PubChem (CID 1245708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).