2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide

C22H30N4O3 — CID 91910956

IUPAC2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide
SMILESCOc1ccc(CC(=O)N[C@@H]2CN(c3ccccn3)C[C@H]2CN(C)C)cc1OC
InChIInChI=1S/C22H30N4O3/c1-25(2)13-17-14-26(21-7-5-6-10-23-21)15-18(17)24-22(27)12-16-8-9-19(28-3)20(11-16)29-4/h5-11,17-18H,12-15H2,1-4H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyGXHSLYBYNDIZOI-QZTJIDSGSA-N
MW398.51 g/mol
LogP1.82
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide (PubChem CID 91910956) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide
PubChem CID91910956
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide
SMILESCOc1ccc(CC(=O)N[C@@H]2CN(c3ccccn3)C[C@H]2CN(C)C)cc1OC
InChIInChI=1S/C22H30N4O3/c1-25(2)13-17-14-26(21-7-5-6-10-23-21)15-18(17)24-22(27)12-16-8-9-19(28-3)20(11-16)29-4/h5-11,17-18H,12-15H2,1-4H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyGXHSLYBYNDIZOI-QZTJIDSGSA-N
XLogP1.82
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide (CID 91910956) is 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide is COc1ccc(CC(=O)N[C@@H]2CN(c3ccccn3)C[C@H]2CN(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide?
The InChIKey is GXHSLYBYNDIZOI-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-25(2)13-17-14-26(21-7-5-6-10-23-21)15-18(17)24-22(27)12-16-8-9-19(28-3)20(11-16)29-4/h5-11,17-18H,12-15H2,1-4H3,(H,24,27)/t17-,18-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyridin-2-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 91910956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).