2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone

C17H22Cl2N2O — CID 558418

IUPAC2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC1CN1CCCC1
InChIInChI=1S/C17H22Cl2N2O/c18-15-6-5-13(10-16(15)19)11-17(22)21-9-3-4-14(21)12-20-7-1-2-8-20/h5-6,10,14H,1-4,7-9,11-12H2
InChIKeyUYDIWBLMEGNKIM-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.62
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 558418) has the molecular formula C17H22Cl2N2O and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID558418
Molecular FormulaC17H22Cl2N2O
Molecular Weight341.28 g/mol
Exact Mass340.11
IUPAC Name2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC1CN1CCCC1
InChIInChI=1S/C17H22Cl2N2O/c18-15-6-5-13(10-16(15)19)11-17(22)21-9-3-4-14(21)12-20-7-1-2-8-20/h5-6,10,14H,1-4,7-9,11-12H2
InChIKeyUYDIWBLMEGNKIM-UHFFFAOYSA-N
XLogP3.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 558418) is 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC1CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is UYDIWBLMEGNKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O/c18-15-6-5-13(10-16(15)19)11-17(22)21-9-3-4-14(21)12-20-7-1-2-8-20/h5-6,10,14H,1-4,7-9,11-12H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 341.28 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 558418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).