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

C18H23BrN2O — CID 10248127

IUPAC3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O/c1-2-3-6-16-20-18(11-4-5-12-18)17(22)21(16)13-14-7-9-15(19)10-8-14/h7-10H,2-6,11-13H2,1H3
InChIKeyNZQPLTFMMZVHAD-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.69
Rot. Bonds5

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

3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 10248127) has the molecular formula C18H23BrN2O and a molecular weight of 363.30 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID10248127
Molecular FormulaC18H23BrN2O
Molecular Weight363.30 g/mol
Exact Mass362.10
IUPAC Name3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O/c1-2-3-6-16-20-18(11-4-5-12-18)17(22)21(16)13-14-7-9-15(19)10-8-14/h7-10H,2-6,11-13H2,1H3
InChIKeyNZQPLTFMMZVHAD-UHFFFAOYSA-N
XLogP4.69
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one (CID 10248127) is 3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is NZQPLTFMMZVHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O/c1-2-3-6-16-20-18(11-4-5-12-18)17(22)21(16)13-14-7-9-15(19)10-8-14/h7-10H,2-6,11-13H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one?
3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 363.30 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 10248127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).