(3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide

C22H25N3O2 — CID 155540408

IUPAC(3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cc3ccccc3o2)cc1
InChIInChI=1S/C22H25N3O2/c1-25(2)17-9-7-15(8-10-17)12-24-22(26)19-14-23-13-18(19)21-11-16-5-3-4-6-20(16)27-21/h3-11,18-19,23H,12-14H2,1-2H3,(H,24,26)/t18-,19-/m0/s1
InChIKeySUPZBQKBQWNNLW-OALUTQOASA-N
MW363.46 g/mol
LogP3.12
Rot. Bonds5

About (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide

(3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 155540408) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID155540408
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cc3ccccc3o2)cc1
InChIInChI=1S/C22H25N3O2/c1-25(2)17-9-7-15(8-10-17)12-24-22(26)19-14-23-13-18(19)21-11-16-5-3-4-6-20(16)27-21/h3-11,18-19,23H,12-14H2,1-2H3,(H,24,26)/t18-,19-/m0/s1
InChIKeySUPZBQKBQWNNLW-OALUTQOASA-N
XLogP3.12
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide (CID 155540408) is (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cc3ccccc3o2)cc1.
What is the InChIKey of (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is SUPZBQKBQWNNLW-OALUTQOASA-N. The full InChI is InChI=1S/C22H25N3O2/c1-25(2)17-9-7-15(8-10-17)12-24-22(26)19-14-23-13-18(19)21-11-16-5-3-4-6-20(16)27-21/h3-11,18-19,23H,12-14H2,1-2H3,(H,24,26)/t18-,19-/m0/s1.
What are the key properties of (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
(3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1-benzofuran-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155540408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).