1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone

C18H22N2O3 — CID 75412809

IUPAC1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2ccc(O)c(CN3CCN(C(C)=O)CC3)c2c1
InChIInChI=1S/C18H22N2O3/c1-13(21)20-9-7-19(8-10-20)12-17-16-11-15(23-2)5-3-14(16)4-6-18(17)22/h3-6,11,22H,7-10,12H2,1-2H3
InChIKeyYBKHAOQBKOHRLQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.22
Rot. Bonds3

About 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone

1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 75412809) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
PubChem CID75412809
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2ccc(O)c(CN3CCN(C(C)=O)CC3)c2c1
InChIInChI=1S/C18H22N2O3/c1-13(21)20-9-7-19(8-10-20)12-17-16-11-15(23-2)5-3-14(16)4-6-18(17)22/h3-6,11,22H,7-10,12H2,1-2H3
InChIKeyYBKHAOQBKOHRLQ-UHFFFAOYSA-N
XLogP2.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2672032
7-methoxy-1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2672003
methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate
CID 9233693
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 9325307
1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55865729
1-[[(2S)-2-ethylmorpholin-4-yl]methyl]-7-methoxynaphthalen-2-ol
CID 34894357
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-methoxynaphthalen-2-ol
CID 26031863
7-methoxy-1-[[(2S)-2-phenylazetidin-1-yl]methyl]naphthalen-2-ol
CID 95150098
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320161
1-[4-[(6-hydroxynaphthalen-2-yl)methyl]piperazin-1-yl]ethanone
CID 123847474
1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813659
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone (CID 75412809) is 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone is COc1ccc2ccc(O)c(CN3CCN(C(C)=O)CC3)c2c1.
What is the InChIKey of 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is YBKHAOQBKOHRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13(21)20-9-7-19(8-10-20)12-17-16-11-15(23-2)5-3-14(16)4-6-18(17)22/h3-6,11,22H,7-10,12H2,1-2H3.
What are the key properties of 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone?
1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 75412809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).