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

C21H27N3O2 — CID 156608777

IUPAC[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone
SMILESCN(C)c1cccc(-c2cccc(C(=O)N3CC(O)C(N(C)C)C3)c2)c1
InChIInChI=1S/C21H27N3O2/c1-22(2)18-10-6-8-16(12-18)15-7-5-9-17(11-15)21(26)24-13-19(23(3)4)20(25)14-24/h5-12,19-20,25H,13-14H2,1-4H3
InChIKeyBUDJWLKRYJEUAK-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.17
Rot. Bonds4

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

[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone (PubChem CID 156608777) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone
PubChem CID156608777
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone
SMILESCN(C)c1cccc(-c2cccc(C(=O)N3CC(O)C(N(C)C)C3)c2)c1
InChIInChI=1S/C21H27N3O2/c1-22(2)18-10-6-8-16(12-18)15-7-5-9-17(11-15)21(26)24-13-19(23(3)4)20(25)14-24/h5-12,19-20,25H,13-14H2,1-4H3
InChIKeyBUDJWLKRYJEUAK-UHFFFAOYSA-N
XLogP2.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone?
The IUPAC name of [3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone (CID 156608777) is [3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone.
What is the SMILES notation for [3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone?
The canonical SMILES for [3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone is CN(C)c1cccc(-c2cccc(C(=O)N3CC(O)C(N(C)C)C3)c2)c1.
What is the InChIKey of [3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone?
The InChIKey is BUDJWLKRYJEUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-22(2)18-10-6-8-16(12-18)15-7-5-9-17(11-15)21(26)24-13-19(23(3)4)20(25)14-24/h5-12,19-20,25H,13-14H2,1-4H3.
What are the key properties of [3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone?
[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone has a molecular weight of 353.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone is sourced from PubChem (CID 156608777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).