2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide

C22H28Cl2N2O3 — CID 23315593

IUPAC2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCC1N1CC=CC1)OCCO2
InChIInChI=1S/C22H28Cl2N2O3/c1-25(21(27)15-16-4-5-17(23)18(24)14-16)19-6-8-22(28-12-13-29-22)9-7-20(19)26-10-2-3-11-26/h2-5,14,19-20H,6-13,15H2,1H3
InChIKeyKOTXYRAWFMZXJU-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.92
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide (PubChem CID 23315593) has the molecular formula C22H28Cl2N2O3 and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide
PubChem CID23315593
Molecular FormulaC22H28Cl2N2O3
Molecular Weight439.38 g/mol
Exact Mass438.15
IUPAC Name2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCC1N1CC=CC1)OCCO2
InChIInChI=1S/C22H28Cl2N2O3/c1-25(21(27)15-16-4-5-17(23)18(24)14-16)19-6-8-22(28-12-13-29-22)9-7-20(19)26-10-2-3-11-26/h2-5,14,19-20H,6-13,15H2,1H3
InChIKeyKOTXYRAWFMZXJU-UHFFFAOYSA-N
XLogP3.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide (CID 23315593) is 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCC1N1CC=CC1)OCCO2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide?
The InChIKey is KOTXYRAWFMZXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O3/c1-25(21(27)15-16-4-5-17(23)18(24)14-16)19-6-8-22(28-12-13-29-22)9-7-20(19)26-10-2-3-11-26/h2-5,14,19-20H,6-13,15H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide has a molecular weight of 439.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide is sourced from PubChem (CID 23315593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).