1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea

C17H17BrN2O3 — CID 113217528

IUPAC1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(c1)OCCO2)Nc1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O3/c18-13-2-1-3-14(11-13)20-17(21)19-7-6-12-4-5-15-16(10-12)23-9-8-22-15/h1-5,10-11H,6-9H2,(H2,19,20,21)
InChIKeyVPOUPFWDIRMGJY-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.58
Rot. Bonds4

About 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea

1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea (PubChem CID 113217528) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
PubChem CID113217528
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
SMILESO=C(NCCc1ccc2c(c1)OCCO2)Nc1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O3/c18-13-2-1-3-14(11-13)20-17(21)19-7-6-12-4-5-15-16(10-12)23-9-8-22-15/h1-5,10-11H,6-9H2,(H2,19,20,21)
InChIKeyVPOUPFWDIRMGJY-UHFFFAOYSA-N
XLogP3.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
CID 113217399
1-(2-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217527
N-(3-bromophenyl)-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 108987680
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-ethoxyphenyl)urea
CID 113217501
3-(3-bromophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 9170692
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethyl-6-methylphenyl)urea
CID 113217482
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
1-[(3-bromophenyl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]urea
CID 86952368
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate
CID 113217513
(2R)-N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 52509495
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 113217521

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea (CID 113217528) is 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea is O=C(NCCc1ccc2c(c1)OCCO2)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
The InChIKey is VPOUPFWDIRMGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c18-13-2-1-3-14(11-13)20-17(21)19-7-6-12-4-5-15-16(10-12)23-9-8-22-15/h1-5,10-11H,6-9H2,(H2,19,20,21).
What are the key properties of 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea has a molecular weight of 377.24 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea is sourced from PubChem (CID 113217528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).