3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide

C19H22Cl2N2O3 — CID 23315575

IUPAC3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)C1CC2(CC1N1CC=CC1)OCCO2
InChIInChI=1S/C19H22Cl2N2O3/c1-22(18(24)13-4-5-14(20)15(21)10-13)16-11-19(25-8-9-26-19)12-17(16)23-6-2-3-7-23/h2-5,10,16-17H,6-9,11-12H2,1H3
InChIKeyHINLKVCVNCAIGT-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.21
Rot. Bonds3

About 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide

3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide (PubChem CID 23315575) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide
PubChem CID23315575
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Name3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)C1CC2(CC1N1CC=CC1)OCCO2
InChIInChI=1S/C19H22Cl2N2O3/c1-22(18(24)13-4-5-14(20)15(21)10-13)16-11-19(25-8-9-26-19)12-17(16)23-6-2-3-7-23/h2-5,10,16-17H,6-9,11-12H2,1H3
InChIKeyHINLKVCVNCAIGT-UHFFFAOYSA-N
XLogP3.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.21
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 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide?
The IUPAC name of 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide (CID 23315575) is 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide?
The canonical SMILES for 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)c(Cl)c1)C1CC2(CC1N1CC=CC1)OCCO2.
What is the InChIKey of 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide?
The InChIKey is HINLKVCVNCAIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c1-22(18(24)13-4-5-14(20)15(21)10-13)16-11-19(25-8-9-26-19)12-17(16)23-6-2-3-7-23/h2-5,10,16-17H,6-9,11-12H2,1H3.
What are the key properties of 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide?
3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide has a molecular weight of 397.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide is sourced from PubChem (CID 23315575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).