[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

C22H28N2O3 — CID 97135817

IUPAC[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESCN(CCO)c1ccc(C(=O)N2CC[C@H](Cc3ccc(CO)cc3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-23(12-13-25)21-8-6-20(7-9-21)22(27)24-11-10-19(15-24)14-17-2-4-18(16-26)5-3-17/h2-9,19,25-26H,10-16H2,1H3/t19-/m1/s1
InChIKeyZDZYGILYZAYODJ-LJQANCHMSA-N
MW368.48 g/mol
LogP2.31
Rot. Bonds7

About [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 97135817) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
PubChem CID97135817
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESCN(CCO)c1ccc(C(=O)N2CC[C@H](Cc3ccc(CO)cc3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-23(12-13-25)21-8-6-20(7-9-21)22(27)24-11-10-19(15-24)14-17-2-4-18(16-26)5-3-17/h2-9,19,25-26H,10-16H2,1H3/t19-/m1/s1
InChIKeyZDZYGILYZAYODJ-LJQANCHMSA-N
XLogP2.31
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
CID 77086648
[4-(hydroxymethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261496
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
CID 77094453
(5-ethyl-1H-pyrrol-2-yl)-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 72911945
(1-cyclopropylpyrrol-2-yl)-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97124412
4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 70718118
(3-aminopiperidin-1-yl)-[4-[methyl(propyl)amino]phenyl]methanone
CID 119381942
(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 136527673
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 72845401
N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 166621951
cyclobutyl-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97133116

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (CID 97135817) is [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is CN(CCO)c1ccc(C(=O)N2CC[C@H](Cc3ccc(CO)cc3)C2)cc1.
What is the InChIKey of [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZDZYGILYZAYODJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-23(12-13-25)21-8-6-20(7-9-21)22(27)24-11-10-19(15-24)14-17-2-4-18(16-26)5-3-17/h2-9,19,25-26H,10-16H2,1H3/t19-/m1/s1.
What are the key properties of [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97135817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).