3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide

C22H28N2O4 — CID 123385403

IUPAC3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(C)C(CC(O)c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C22H28N2O4/c1-15-13-24(22(26)23-18-7-9-19(27-2)10-8-18)14-17(15)12-21(25)16-5-4-6-20(11-16)28-3/h4-11,15,17,21,25H,12-14H2,1-3H3,(H,23,26)
InChIKeyJCLJDDFBVHXKDK-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.93
Rot. Bonds6

About 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide

3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide (PubChem CID 123385403) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide
PubChem CID123385403
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(C)C(CC(O)c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C22H28N2O4/c1-15-13-24(22(26)23-18-7-9-19(27-2)10-8-18)14-17(15)12-21(25)16-5-4-6-20(11-16)28-3/h4-11,15,17,21,25H,12-14H2,1-3H3,(H,23,26)
InChIKeyJCLJDDFBVHXKDK-UHFFFAOYSA-N
XLogP3.93
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72930401
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618602
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681654
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298
3-[bis(2-methylpropyl)amino]-N-(4-methoxyphenyl)azetidine-1-carboxamide
CID 23140249
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 111115027
methyl 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 78966764
1-(3-methoxyphenyl)-2-[(2-methylcyclopropyl)amino]ethanol
CID 81133622
3-ethyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 47177019
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 93017263

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide (CID 123385403) is 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2CC(C)C(CC(O)c3cccc(OC)c3)C2)cc1.
What is the InChIKey of 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide?
The InChIKey is JCLJDDFBVHXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15-13-24(22(26)23-18-7-9-19(27-2)10-8-18)14-17(15)12-21(25)16-5-4-6-20(11-16)28-3/h4-11,15,17,21,25H,12-14H2,1-3H3,(H,23,26).
What are the key properties of 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide?
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)-4-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 123385403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).