2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide

C17H20BrN3O3 — CID 41490966

IUPAC2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide
SMILESO=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1ccccc1Br
InChIInChI=1S/C17H20BrN3O3/c18-13-7-2-1-6-12(13)14(22)19-10-5-11-21-15(23)17(20-16(21)24)8-3-4-9-17/h1-2,6-7H,3-5,8-11H2,(H,19,22)(H,20,24)
InChIKeyCJRVXURPDRVUDD-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.43
Rot. Bonds5

About 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide

2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide (PubChem CID 41490966) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide
PubChem CID41490966
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide
SMILESO=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1ccccc1Br
InChIInChI=1S/C17H20BrN3O3/c18-13-7-2-1-6-12(13)14(22)19-10-5-11-21-15(23)17(20-16(21)24)8-3-4-9-17/h1-2,6-7H,3-5,8-11H2,(H,19,22)(H,20,24)
InChIKeyCJRVXURPDRVUDD-UHFFFAOYSA-N
XLogP2.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-phenoxybenzamide
CID 41491009
1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-[(1R)-1-phenylethyl]urea
CID 51726491
N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-ethoxybenzamide
CID 41491110
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 27845838
N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 37340430
1-cyclohexyl-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea
CID 47012814
N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 41490708
1-[3-(difluoromethoxy)phenyl]-3-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]urea
CID 47039464
N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56574911
3-[3-[(2-chlorophenyl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 47010170
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 38448455
N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-(3-fluorophenyl)propanamide
CID 43048068

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide?
The IUPAC name of 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide (CID 41490966) is 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide.
What is the SMILES notation for 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide?
The canonical SMILES for 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide is O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide?
The InChIKey is CJRVXURPDRVUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c18-13-7-2-1-6-12(13)14(22)19-10-5-11-21-15(23)17(20-16(21)24)8-3-4-9-17/h1-2,6-7H,3-5,8-11H2,(H,19,22)(H,20,24).
What are the key properties of 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide?
2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide has a molecular weight of 394.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]benzamide is sourced from PubChem (CID 41490966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).