1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one

C25H34N2O3 — CID 167321707

IUPAC1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCOc1cccc(C2(O)CCN(C(=O)C(C)(C)c3ccccc3)CC2CN(C)C)c1
InChIInChI=1S/C25H34N2O3/c1-24(2,19-10-7-6-8-11-19)23(28)27-15-14-25(29,21(18-27)17-26(3)4)20-12-9-13-22(16-20)30-5/h6-13,16,21,29H,14-15,17-18H2,1-5H3
InChIKeyJBVQYICGTBGXBU-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.27
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 167321707) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID167321707
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCOc1cccc(C2(O)CCN(C(=O)C(C)(C)c3ccccc3)CC2CN(C)C)c1
InChIInChI=1S/C25H34N2O3/c1-24(2,19-10-7-6-8-11-19)23(28)27-15-14-25(29,21(18-27)17-26(3)4)20-12-9-13-22(16-20)30-5/h6-13,16,21,29H,14-15,17-18H2,1-5H3
InChIKeyJBVQYICGTBGXBU-UHFFFAOYSA-N
XLogP3.27
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 167321707) is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one is COc1cccc(C2(O)CCN(C(=O)C(C)(C)c3ccccc3)CC2CN(C)C)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is JBVQYICGTBGXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-24(2,19-10-7-6-8-11-19)23(28)27-15-14-25(29,21(18-27)17-26(3)4)20-12-9-13-22(16-20)30-5/h6-13,16,21,29H,14-15,17-18H2,1-5H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 410.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 167321707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).