1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea

C15H19BrN2O3 — CID 75447216

IUPAC1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea
SMILESCc1ccc(Br)cc1NC(=O)NC1CCC2(C1)OCCO2
InChIInChI=1S/C15H19BrN2O3/c1-10-2-3-11(16)8-13(10)18-14(19)17-12-4-5-15(9-12)20-6-7-21-15/h2-3,8,12H,4-7,9H2,1H3,(H2,17,18,19)
InChIKeyKTLIOQLXIWRKTL-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.17
Rot. Bonds2

About 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea

1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea (PubChem CID 75447216) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea
PubChem CID75447216
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea
SMILESCc1ccc(Br)cc1NC(=O)NC1CCC2(C1)OCCO2
InChIInChI=1S/C15H19BrN2O3/c1-10-2-3-11(16)8-13(10)18-14(19)17-12-4-5-15(9-12)20-6-7-21-15/h2-3,8,12H,4-7,9H2,1H3,(H2,17,18,19)
InChIKeyKTLIOQLXIWRKTL-UHFFFAOYSA-N
XLogP3.17
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 97255707
1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea
CID 143698513
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4-[(5-bromo-2-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292904
1-(5-bromo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
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CID 112729526
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CID 111103612
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CID 103849959
1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea (CID 75447216) is 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea is Cc1ccc(Br)cc1NC(=O)NC1CCC2(C1)OCCO2.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea?
The InChIKey is KTLIOQLXIWRKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10-2-3-11(16)8-13(10)18-14(19)17-12-4-5-15(9-12)20-6-7-21-15/h2-3,8,12H,4-7,9H2,1H3,(H2,17,18,19).
What are the key properties of 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea?
1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea has a molecular weight of 355.23 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea is sourced from PubChem (CID 75447216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).