7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one

C18H23NO3 — CID 110880993

IUPAC7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2c(CN3CCCCC3CO)cc(=O)oc2c1
InChIInChI=1S/C18H23NO3/c1-2-13-6-7-16-14(10-18(21)22-17(16)9-13)11-19-8-4-3-5-15(19)12-20/h6-7,9-10,15,20H,2-5,8,11-12H2,1H3
InChIKeyAWFWBZBMYILGOH-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.70
Rot. Bonds4

About 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one

7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one (PubChem CID 110880993) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
PubChem CID110880993
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2c(CN3CCCCC3CO)cc(=O)oc2c1
InChIInChI=1S/C18H23NO3/c1-2-13-6-7-16-14(10-18(21)22-17(16)9-13)11-19-8-4-3-5-15(19)12-20/h6-7,9-10,15,20H,2-5,8,11-12H2,1H3
InChIKeyAWFWBZBMYILGOH-UHFFFAOYSA-N
XLogP2.70
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
CID 139022161
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one
CID 42893225
8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one
CID 3335950
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one
CID 111106970
N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 42102557
3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 8014740
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one
CID 111106910
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
4-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 47810477
4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
CID 55351314

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one (CID 110880993) is 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one is CCc1ccc2c(CN3CCCCC3CO)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one?
The InChIKey is AWFWBZBMYILGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-13-6-7-16-14(10-18(21)22-17(16)9-13)11-19-8-4-3-5-15(19)12-20/h6-7,9-10,15,20H,2-5,8,11-12H2,1H3.
What are the key properties of 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one?
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one has a molecular weight of 301.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 110880993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).