(4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone

C20H23ClN2O — CID 3695977

IUPAC(4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone
SMILESCN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C20H23ClN2O/c1-22(2)17-10-6-14(7-11-17)18-12-23(3)13-19(18)20(24)15-4-8-16(21)9-5-15/h4-11,18-19H,12-13H2,1-3H3
InChIKeyRBXMSAUXWFTAFL-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.93
Rot. Bonds4

About (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone

(4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone (PubChem CID 3695977) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone
PubChem CID3695977
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name(4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone
SMILESCN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C20H23ClN2O/c1-22(2)17-10-6-14(7-11-17)18-12-23(3)13-19(18)20(24)15-4-8-16(21)9-5-15/h4-11,18-19H,12-13H2,1-3H3
InChIKeyRBXMSAUXWFTAFL-UHFFFAOYSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone (CID 3695977) is (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone is CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)C1.
What is the InChIKey of (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone?
The InChIKey is RBXMSAUXWFTAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-22(2)17-10-6-14(7-11-17)18-12-23(3)13-19(18)20(24)15-4-8-16(21)9-5-15/h4-11,18-19H,12-13H2,1-3H3.
What are the key properties of (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone?
(4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone has a molecular weight of 342.87 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[4-(dimethylamino)phenyl]-1-methylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 3695977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).