[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone

C21H27N3O2 — CID 118740225

IUPAC[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone
SMILESCCN(Cc1ccncc1)CC1(O)CCN(C(=O)c2ccccc2C)C1
InChIInChI=1S/C21H27N3O2/c1-3-23(14-18-8-11-22-12-9-18)15-21(26)10-13-24(16-21)20(25)19-7-5-4-6-17(19)2/h4-9,11-12,26H,3,10,13-16H2,1-2H3
InChIKeyKNWJRVWXRLYNPA-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.49
Rot. Bonds6

About [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone

[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone (PubChem CID 118740225) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone
PubChem CID118740225
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone
SMILESCCN(Cc1ccncc1)CC1(O)CCN(C(=O)c2ccccc2C)C1
InChIInChI=1S/C21H27N3O2/c1-3-23(14-18-8-11-22-12-9-18)15-21(26)10-13-24(16-21)20(25)19-7-5-4-6-17(19)2/h4-9,11-12,26H,3,10,13-16H2,1-2H3
InChIKeyKNWJRVWXRLYNPA-UHFFFAOYSA-N
XLogP2.49
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone (CID 118740225) is [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone is CCN(Cc1ccncc1)CC1(O)CCN(C(=O)c2ccccc2C)C1.
What is the InChIKey of [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is KNWJRVWXRLYNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-23(14-18-8-11-22-12-9-18)15-21(26)10-13-24(16-21)20(25)19-7-5-4-6-17(19)2/h4-9,11-12,26H,3,10,13-16H2,1-2H3.
What are the key properties of [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone?
[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 353.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 118740225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).