3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one

C19H25BrN2O — CID 71131058

IUPAC3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)c(C)c1
InChIInChI=1S/C19H25BrN2O/c1-3-4-7-17-21-19(10-5-6-11-19)18(23)22(17)13-15-8-9-16(20)14(2)12-15/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyPGVLGDHPEADVCY-UHFFFAOYSA-N
MW377.33 g/mol
LogP5.00
Rot. Bonds5

About 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one

3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 71131058) has the molecular formula C19H25BrN2O and a molecular weight of 377.33 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID71131058
Molecular FormulaC19H25BrN2O
Molecular Weight377.33 g/mol
Exact Mass376.12
IUPAC Name3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)c(C)c1
InChIInChI=1S/C19H25BrN2O/c1-3-4-7-17-21-19(10-5-6-11-19)18(23)22(17)13-15-8-9-16(20)14(2)12-15/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyPGVLGDHPEADVCY-UHFFFAOYSA-N
XLogP5.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one (CID 71131058) is 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)c(C)c1.
What is the InChIKey of 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is PGVLGDHPEADVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O/c1-3-4-7-17-21-19(10-5-6-11-19)18(23)22(17)13-15-8-9-16(20)14(2)12-15/h8-9,12H,3-7,10-11,13H2,1-2H3.
What are the key properties of 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one?
3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 377.33 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 71131058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).