1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one

C19H28BrN3O — CID 123827073

IUPAC1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1
InChIInChI=1S/C19H28BrN3O/c1-15(2)4-3-11-22-12-9-19(10-13-22)18(24)21-14-23(19)17-7-5-16(20)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3,(H,21,24)
InChIKeyQLYSLWJTILTXKE-UHFFFAOYSA-N
MW394.36 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one

1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 123827073) has the molecular formula C19H28BrN3O and a molecular weight of 394.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID123827073
Molecular FormulaC19H28BrN3O
Molecular Weight394.36 g/mol
Exact Mass393.14
IUPAC Name1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1
InChIInChI=1S/C19H28BrN3O/c1-15(2)4-3-11-22-12-9-19(10-13-22)18(24)21-14-23(19)17-7-5-16(20)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3,(H,21,24)
InChIKeyQLYSLWJTILTXKE-UHFFFAOYSA-N
XLogP3.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 123827073) is 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)CCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is QLYSLWJTILTXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O/c1-15(2)4-3-11-22-12-9-19(10-13-22)18(24)21-14-23(19)17-7-5-16(20)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3,(H,21,24).
What are the key properties of 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one?
1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 394.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-8-(4-methylpentyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 123827073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).