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

C19H21ClN2O — CID 126426652

IUPAC[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C19H21ClN2O/c1-21(2)18-11-12-22(13-18)19(23)16-5-3-14(4-6-16)15-7-9-17(20)10-8-15/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1
InChIKeyRMGRDEWXRRWVBC-SFHVURJKSA-N
MW328.84 g/mol
LogP3.78
Rot. Bonds3

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

[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 126426652) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is [4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID126426652
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C19H21ClN2O/c1-21(2)18-11-12-22(13-18)19(23)16-5-3-14(4-6-16)15-7-9-17(20)10-8-15/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1
InChIKeyRMGRDEWXRRWVBC-SFHVURJKSA-N
XLogP3.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 126426652) is [4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of [4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is RMGRDEWXRRWVBC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-21(2)18-11-12-22(13-18)19(23)16-5-3-14(4-6-16)15-7-9-17(20)10-8-15/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 328.84 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 126426652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).