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

C23H30N2O3 — CID 167321821

IUPAC1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3ccccc3)CC2CN(C)C)c1
InChIInChI=1S/C23H30N2O3/c1-24(2)16-20-17-25(22(26)14-18-8-5-4-6-9-18)13-12-23(20,27)19-10-7-11-21(15-19)28-3/h4-11,15,20,27H,12-14,16-17H2,1-3H3
InChIKeyFAKQGWMASPAJAL-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.54
Rot. Bonds6

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

1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone (PubChem CID 167321821) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone
PubChem CID167321821
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3ccccc3)CC2CN(C)C)c1
InChIInChI=1S/C23H30N2O3/c1-24(2)16-20-17-25(22(26)14-18-8-5-4-6-9-18)13-12-23(20,27)19-10-7-11-21(15-19)28-3/h4-11,15,20,27H,12-14,16-17H2,1-3H3
InChIKeyFAKQGWMASPAJAL-UHFFFAOYSA-N
XLogP2.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.54
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-phenylethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone (CID 167321821) is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone is COc1cccc(C2(O)CCN(C(=O)Cc3ccccc3)CC2CN(C)C)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is FAKQGWMASPAJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-24(2)16-20-17-25(22(26)14-18-8-5-4-6-9-18)13-12-23(20,27)19-10-7-11-21(15-19)28-3/h4-11,15,20,27H,12-14,16-17H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone?
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 382.50 g/mol, XLogP of 2.54, 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-phenylethanone is sourced from PubChem (CID 167321821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).