(3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone

C25H30N2O3 — CID 50846537

IUPAC(3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(COc3ccccc3C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C25H30N2O3/c1-19-7-6-8-21(17-19)24(28)27-15-11-20(12-16-27)18-30-23-10-3-2-9-22(23)25(29)26-13-4-5-14-26/h2-3,6-10,17,20H,4-5,11-16,18H2,1H3
InChIKeyLLXQHROKGDDKQE-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.16
Rot. Bonds5

About (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone

(3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone (PubChem CID 50846537) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
PubChem CID50846537
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(COc3ccccc3C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C25H30N2O3/c1-19-7-6-8-21(17-19)24(28)27-15-11-20(12-16-27)18-30-23-10-3-2-9-22(23)25(29)26-13-4-5-14-26/h2-3,6-10,17,20H,4-5,11-16,18H2,1H3
InChIKeyLLXQHROKGDDKQE-UHFFFAOYSA-N
XLogP4.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone (CID 50846537) is (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC(COc3ccccc3C(=O)N3CCCC3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone?
The InChIKey is LLXQHROKGDDKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-19-7-6-8-21(17-19)24(28)27-15-11-20(12-16-27)18-30-23-10-3-2-9-22(23)25(29)26-13-4-5-14-26/h2-3,6-10,17,20H,4-5,11-16,18H2,1H3.
What are the key properties of (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone?
(3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone has a molecular weight of 406.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 50846537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).