1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone

C23H29NO5 — CID 110174725

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(C(O)C2CCCCN2CC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H29NO5/c1-27-18-10-7-16(8-11-18)23(26)19-6-4-5-13-24(19)15-20(25)17-9-12-21(28-2)22(14-17)29-3/h7-12,14,19,23,26H,4-6,13,15H2,1-3H3
InChIKeyQERWCHQIZDFUEV-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.48
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone

1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 110174725) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone
PubChem CID110174725
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(C(O)C2CCCCN2CC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H29NO5/c1-27-18-10-7-16(8-11-18)23(26)19-6-4-5-13-24(19)15-20(25)17-9-12-21(28-2)22(14-17)29-3/h7-12,14,19,23,26H,4-6,13,15H2,1-3H3
InChIKeyQERWCHQIZDFUEV-UHFFFAOYSA-N
XLogP3.48
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone (CID 110174725) is 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone is COc1ccc(C(O)C2CCCCN2CC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is QERWCHQIZDFUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-27-18-10-7-16(8-11-18)23(26)19-6-4-5-13-24(19)15-20(25)17-9-12-21(28-2)22(14-17)29-3/h7-12,14,19,23,26H,4-6,13,15H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 399.49 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110174725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).