3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C17H22BrN3O3 — CID 123236329

IUPAC3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1CC(O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O3/c18-12-5-7-13(8-6-12)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8,14,19,22H,1-4,9-11H2,(H,20,24)
InChIKeyHJXRNAYUOCUKMO-UHFFFAOYSA-N
MW396.29 g/mol
LogP2.82
Rot. Bonds4

About 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 123236329) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID123236329
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC Name3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1CC(O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O3/c18-12-5-7-13(8-6-12)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8,14,19,22H,1-4,9-11H2,(H,20,24)
InChIKeyHJXRNAYUOCUKMO-UHFFFAOYSA-N
XLogP2.82
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 123236329) is 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C1NC2(CCCCCC2)C(=O)N1CC(O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is HJXRNAYUOCUKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c18-12-5-7-13(8-6-12)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8,14,19,22H,1-4,9-11H2,(H,20,24).
What are the key properties of 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 396.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 123236329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).