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

C18H23NO3 — CID 111106970

IUPAC4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN3CCCCC3C(C)O)cc(=O)oc2c1
InChIInChI=1S/C18H23NO3/c1-12-6-7-15-14(10-18(21)22-17(15)9-12)11-19-8-4-3-5-16(19)13(2)20/h6-7,9-10,13,16,20H,3-5,8,11H2,1-2H3
InChIKeyWYWHEKLHPBMABN-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.84
Rot. Bonds3

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

4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one (PubChem CID 111106970) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one
PubChem CID111106970
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN3CCCCC3C(C)O)cc(=O)oc2c1
InChIInChI=1S/C18H23NO3/c1-12-6-7-15-14(10-18(21)22-17(15)9-12)11-19-8-4-3-5-16(19)13(2)20/h6-7,9-10,13,16,20H,3-5,8,11H2,1-2H3
InChIKeyWYWHEKLHPBMABN-UHFFFAOYSA-N
XLogP2.84
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.84
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

4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one
CID 111106910
7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one
CID 42914452
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993
7-methyl-4-[[(2R)-2-methylpiperazin-1-yl]methyl]chromen-2-one
CID 82762211
7-methyl-4-[[3-(methylamino)piperidin-1-yl]methyl]chromen-2-one
CID 62547237
7-methyl-4-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 34725525
ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 2468520
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
methyl 1-[(7-methyl-2-oxochromen-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47029505
4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
CID 55061028
4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one
CID 30668836

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one (CID 111106970) is 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one is Cc1ccc2c(CN3CCCCC3C(C)O)cc(=O)oc2c1.
What is the InChIKey of 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one?
The InChIKey is WYWHEKLHPBMABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-6-7-15-14(10-18(21)22-17(15)9-12)11-19-8-4-3-5-16(19)13(2)20/h6-7,9-10,13,16,20H,3-5,8,11H2,1-2H3.
What are the key properties of 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one?
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one has a molecular weight of 301.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 111106970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).