6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one

C25H29NO3 — CID 173167257

IUPAC6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one
SMILESCc1ccc2oc(=O)c(Cc3ccccc3OCCCC3CCCNC3)cc2c1
InChIInChI=1S/C25H29NO3/c1-18-10-11-24-21(14-18)16-22(25(27)29-24)15-20-8-2-3-9-23(20)28-13-5-7-19-6-4-12-26-17-19/h2-3,8-11,14,16,19,26H,4-7,12-13,15,17H2,1H3
InChIKeySJKYEBBXXBNFST-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.85
Rot. Bonds7

About 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one

6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one (PubChem CID 173167257) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one
PubChem CID173167257
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one
SMILESCc1ccc2oc(=O)c(Cc3ccccc3OCCCC3CCCNC3)cc2c1
InChIInChI=1S/C25H29NO3/c1-18-10-11-24-21(14-18)16-22(25(27)29-24)15-20-8-2-3-9-23(20)28-13-5-7-19-6-4-12-26-17-19/h2-3,8-11,14,16,19,26H,4-7,12-13,15,17H2,1H3
InChIKeySJKYEBBXXBNFST-UHFFFAOYSA-N
XLogP4.85
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-[[2-(2-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one
CID 173164904
(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine
CID 86320313
4-methyl-2-(3-piperidin-3-ylpropoxy)pyridine;hydrochloride
CID 71638615
(3R)-3-[2-(2-ethoxyphenoxy)ethyl]piperidine
CID 86321016
2-(3-piperidin-3-ylpropoxy)-1,3-benzoxazole;hydrochloride
CID 71636674
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine
CID 170321208
(3R)-3-[(2-propylphenoxy)methyl]piperidine
CID 86322759
[3-(3-piperidin-3-ylpropoxy)phenyl] acetate
CID 67740923
(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320896
(3R)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320898
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 170312807
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one?
The IUPAC name of 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one (CID 173167257) is 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one?
The canonical SMILES for 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one is Cc1ccc2oc(=O)c(Cc3ccccc3OCCCC3CCCNC3)cc2c1.
What is the InChIKey of 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one?
The InChIKey is SJKYEBBXXBNFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-18-10-11-24-21(14-18)16-22(25(27)29-24)15-20-8-2-3-9-23(20)28-13-5-7-19-6-4-12-26-17-19/h2-3,8-11,14,16,19,26H,4-7,12-13,15,17H2,1H3.
What are the key properties of 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one?
6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one has a molecular weight of 391.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[2-(3-piperidin-3-ylpropoxy)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 173167257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).