3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C23H30N2O4 — CID 16746344

IUPAC3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C23H30N2O4/c1-24(2)17-9-7-16(8-10-17)19(15-22(27)25-11-5-6-12-25)23-20(26)13-18(28-3)14-21(23)29-4/h7-10,13-14,19,26H,5-6,11-12,15H2,1-4H3
InChIKeyKUECYYATSJOCRT-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.62
Rot. Bonds7

About 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 16746344) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID16746344
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C23H30N2O4/c1-24(2)17-9-7-16(8-10-17)19(15-22(27)25-11-5-6-12-25)23-20(26)13-18(28-3)14-21(23)29-4/h7-10,13-14,19,26H,5-6,11-12,15H2,1-4H3
InChIKeyKUECYYATSJOCRT-UHFFFAOYSA-N
XLogP3.62
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 16746344) is 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is COc1cc(O)c(C(CC(=O)N2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KUECYYATSJOCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-24(2)17-9-7-16(8-10-17)19(15-22(27)25-11-5-6-12-25)23-20(26)13-18(28-3)14-21(23)29-4/h7-10,13-14,19,26H,5-6,11-12,15H2,1-4H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 398.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 16746344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).