2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile

C20H21N3O — CID 126453381

IUPAC2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C20H21N3O/c1-22(2)18-11-12-23(14-18)20(24)16-9-7-15(8-10-16)19-6-4-3-5-17(19)13-21/h3-10,18H,11-12,14H2,1-2H3/t18-/m1/s1
InChIKeyHZCHOKWUTYQRCW-GOSISDBHSA-N
MW319.41 g/mol
LogP3.00
Rot. Bonds3

About 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile

2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 126453381) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
PubChem CID126453381
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C20H21N3O/c1-22(2)18-11-12-23(14-18)20(24)16-9-7-15(8-10-16)19-6-4-3-5-17(19)13-21/h3-10,18H,11-12,14H2,1-2H3/t18-/m1/s1
InChIKeyHZCHOKWUTYQRCW-GOSISDBHSA-N
XLogP3.00
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
2-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 126423979
2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile
CID 175246388
N-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-4-phenylbenzamide
CID 24794963
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
2-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 111561000
[4-(3-amino-1-phenyl-2H-pyrazin-6-yl)phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 174834148
[3-(dimethylamino)pyrrolidin-1-yl]-[4-(pyridin-2-ylamino)phenyl]methanone
CID 24794840
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
(2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 110472965
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 126453381) is 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile is CN(C)[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1.
What is the InChIKey of 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is HZCHOKWUTYQRCW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O/c1-22(2)18-11-12-23(14-18)20(24)16-9-7-15(8-10-16)19-6-4-3-5-17(19)13-21/h3-10,18H,11-12,14H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 126453381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).