4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one

C18H23NO4 — CID 111106910

IUPAC4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN3CCCCC3C(C)O)cc(=O)oc2c1
InChIInChI=1S/C18H23NO4/c1-12(20)16-5-3-4-8-19(16)11-13-9-18(21)23-17-10-14(22-2)6-7-15(13)17/h6-7,9-10,12,16,20H,3-5,8,11H2,1-2H3
InChIKeyJPDJUSGBSQYPHW-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.54
Rot. Bonds4

About 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one

4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one (PubChem CID 111106910) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one
PubChem CID111106910
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN3CCCCC3C(C)O)cc(=O)oc2c1
InChIInChI=1S/C18H23NO4/c1-12(20)16-5-3-4-8-19(16)11-13-9-18(21)23-17-10-14(22-2)6-7-15(13)17/h6-7,9-10,12,16,20H,3-5,8,11H2,1-2H3
InChIKeyJPDJUSGBSQYPHW-UHFFFAOYSA-N
XLogP2.54
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one
CID 111106970
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-methoxychromen-2-one
CID 11940249
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one
CID 42893225
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 111497009
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993
1-[(7-methoxy-2-oxochromen-4-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 7756897
(2S)-N-cyclopentyl-3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanamide
CID 6723110
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one (CID 111106910) is 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one is COc1ccc2c(CN3CCCCC3C(C)O)cc(=O)oc2c1.
What is the InChIKey of 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one?
The InChIKey is JPDJUSGBSQYPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(20)16-5-3-4-8-19(16)11-13-9-18(21)23-17-10-14(22-2)6-7-15(13)17/h6-7,9-10,12,16,20H,3-5,8,11H2,1-2H3.
What are the key properties of 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one?
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one has a molecular weight of 317.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 111106910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).