[2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C20H31N3O2 — CID 70741980

IUPAC[2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)c1ccccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H31N3O2/c1-21(2)19-9-5-4-8-18(19)20(25)23-13-16(17(14-23)15-24)12-22-10-6-3-7-11-22/h4-5,8-9,16-17,24H,3,6-7,10-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyGXFNFXNRYWYMPU-IAGOWNOFSA-N
MW345.49 g/mol
LogP1.92
Rot. Bonds5

About [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70741980) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70741980
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name[2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)c1ccccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H31N3O2/c1-21(2)19-9-5-4-8-18(19)20(25)23-13-16(17(14-23)15-24)12-22-10-6-3-7-11-22/h4-5,8-9,16-17,24H,3,6-7,10-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyGXFNFXNRYWYMPU-IAGOWNOFSA-N
XLogP1.92
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 70741980) is [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CN(C)c1ccccc1C(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GXFNFXNRYWYMPU-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-21(2)19-9-5-4-8-18(19)20(25)23-13-16(17(14-23)15-24)12-22-10-6-3-7-11-22/h4-5,8-9,16-17,24H,3,6-7,10-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 345.49 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70741980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).