3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one

C25H34N2O4 — CID 16746330

IUPAC3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C25H34N2O4/c1-17-7-6-12-27(16-17)24(29)15-21(18-8-10-19(11-9-18)26(2)3)25-22(28)13-20(30-4)14-23(25)31-5/h8-11,13-14,17,21,28H,6-7,12,15-16H2,1-5H3
InChIKeyMVFLPQZBOFZKPK-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.26
Rot. Bonds7

About 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one

3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 16746330) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID16746330
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C25H34N2O4/c1-17-7-6-12-27(16-17)24(29)15-21(18-8-10-19(11-9-18)26(2)3)25-22(28)13-20(30-4)14-23(25)31-5/h8-11,13-14,17,21,28H,6-7,12,15-16H2,1-5H3
InChIKeyMVFLPQZBOFZKPK-UHFFFAOYSA-N
XLogP4.26
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.26
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-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one (CID 16746330) is 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one is COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is MVFLPQZBOFZKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-17-7-6-12-27(16-17)24(29)15-21(18-8-10-19(11-9-18)26(2)3)25-22(28)13-20(30-4)14-23(25)31-5/h8-11,13-14,17,21,28H,6-7,12,15-16H2,1-5H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
3-[4-(dimethylamino)phenyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 426.56 g/mol, XLogP of 4.26, 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-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 16746330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).