4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one

C19H25NO3 — CID 3818799

IUPAC4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)cc(CN3CCCCC3CCO)c2c1
InChIInChI=1S/C19H25NO3/c1-13-9-14(2)19-17(10-13)15(11-18(22)23-19)12-20-7-4-3-5-16(20)6-8-21/h9-11,16,21H,3-8,12H2,1-2H3
InChIKeyPJCQDMLXEKNLCD-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.15
Rot. Bonds4

About 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one

4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one (PubChem CID 3818799) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
PubChem CID3818799
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)cc(CN3CCCCC3CCO)c2c1
InChIInChI=1S/C19H25NO3/c1-13-9-14(2)19-17(10-13)15(11-18(22)23-19)12-20-7-4-3-5-16(20)6-8-21/h9-11,16,21H,3-8,12H2,1-2H3
InChIKeyPJCQDMLXEKNLCD-UHFFFAOYSA-N
XLogP3.15
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.15
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

8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one
CID 3335950
4-[4-[[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7-methylchromen-2-one
CID 97266324
5-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 43621061
7,8-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 3924084
4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 71825554
4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one;hydrochloride
CID 71825553
2-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl]ethanol
CID 121173951
5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 112748717
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 4973102
6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5397043

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one?
The IUPAC name of 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one (CID 3818799) is 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one is Cc1cc(C)c2oc(=O)cc(CN3CCCCC3CCO)c2c1.
What is the InChIKey of 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one?
The InChIKey is PJCQDMLXEKNLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-13-9-14(2)19-17(10-13)15(11-18(22)23-19)12-20-7-4-3-5-16(20)6-8-21/h9-11,16,21H,3-8,12H2,1-2H3.
What are the key properties of 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one?
4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one has a molecular weight of 315.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one is sourced from PubChem (CID 3818799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).