2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone

C17H26N2O2 — CID 66056427

IUPAC2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)CN2CC(O)CC2CN(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-12-5-6-13(2)16(7-12)17(21)11-19-10-15(20)8-14(19)9-18(3)4/h5-7,14-15,20H,8-11H2,1-4H3
InChIKeyAUQBSEJKGBTZQO-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.48
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone

2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone (PubChem CID 66056427) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone
PubChem CID66056427
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)CN2CC(O)CC2CN(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-12-5-6-13(2)16(7-12)17(21)11-19-10-15(20)8-14(19)9-18(3)4/h5-7,14-15,20H,8-11H2,1-4H3
InChIKeyAUQBSEJKGBTZQO-UHFFFAOYSA-N
XLogP1.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone (CID 66056427) is 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(C(=O)CN2CC(O)CC2CN(C)C)c1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone?
The InChIKey is AUQBSEJKGBTZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-5-6-13(2)16(7-12)17(21)11-19-10-15(20)8-14(19)9-18(3)4/h5-7,14-15,20H,8-11H2,1-4H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone?
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone has a molecular weight of 290.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 66056427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).