N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide

C19H24BrN3O3 — CID 9171878

IUPACN-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C19H24BrN3O3/c1-22(12-14-8-4-5-9-15(14)20)16(24)13-23-17(25)19(21-18(23)26)10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,21,26)
InChIKeyXMLLHIWMOPFKFC-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.05
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide

N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide (PubChem CID 9171878) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide
PubChem CID9171878
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC NameN-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C19H24BrN3O3/c1-22(12-14-8-4-5-9-15(14)20)16(24)13-23-17(25)19(21-18(23)26)10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,21,26)
InChIKeyXMLLHIWMOPFKFC-UHFFFAOYSA-N
XLogP3.05
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide (CID 9171878) is N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide is CN(Cc1ccccc1Br)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide?
The InChIKey is XMLLHIWMOPFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-22(12-14-8-4-5-9-15(14)20)16(24)13-23-17(25)19(21-18(23)26)10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,21,26).
What are the key properties of N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide?
N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide has a molecular weight of 422.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide is sourced from PubChem (CID 9171878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).