N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide

C21H33N3O3 — CID 91910975

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C21H33N3O3/c1-23(2)13-17-14-24(18-8-10-27-11-9-18)15-19(17)22-21(25)12-16-6-4-5-7-20(16)26-3/h4-7,17-19H,8-15H2,1-3H3,(H,22,25)/t17-,19-/m1/s1
InChIKeyNYGUFWGXSYYIES-IEBWSBKVSA-N
MW375.51 g/mol
LogP1.39
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide (PubChem CID 91910975) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide
PubChem CID91910975
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C21H33N3O3/c1-23(2)13-17-14-24(18-8-10-27-11-9-18)15-19(17)22-21(25)12-16-6-4-5-7-20(16)26-3/h4-7,17-19H,8-15H2,1-3H3,(H,22,25)/t17-,19-/m1/s1
InChIKeyNYGUFWGXSYYIES-IEBWSBKVSA-N
XLogP1.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)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 N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide (CID 91910975) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide?
The InChIKey is NYGUFWGXSYYIES-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-23(2)13-17-14-24(18-8-10-27-11-9-18)15-19(17)22-21(25)12-16-6-4-5-7-20(16)26-3/h4-7,17-19H,8-15H2,1-3H3,(H,22,25)/t17-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 375.51 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 91910975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).