2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone

C25H30N2O3 — CID 50846544

IUPAC2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCC2COc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C25H30N2O3/c1-19-6-8-20(9-7-19)17-24(28)27-16-4-5-22(27)18-30-23-12-10-21(11-13-23)25(29)26-14-2-3-15-26/h6-13,22H,2-5,14-18H2,1H3
InChIKeyPMFXHRVLFNYCFD-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.84
Rot. Bonds6

About 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone

2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 50846544) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
PubChem CID50846544
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCCC2COc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C25H30N2O3/c1-19-6-8-20(9-7-19)17-24(28)27-16-4-5-22(27)18-30-23-12-10-21(11-13-23)25(29)26-14-2-3-15-26/h6-13,22H,2-5,14-18H2,1H3
InChIKeyPMFXHRVLFNYCFD-UHFFFAOYSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone (CID 50846544) is 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCCC2COc2ccc(C(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is PMFXHRVLFNYCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-19-6-8-20(9-7-19)17-24(28)27-16-4-5-22(27)18-30-23-12-10-21(11-13-23)25(29)26-14-2-3-15-26/h6-13,22H,2-5,14-18H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?
2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 406.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 50846544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).