4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one

C21H22N2O2 — CID 3341249

IUPAC4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(Nc2ccccc2)c1CN1CCCCC1
InChIInChI=1S/C21H22N2O2/c24-21-18(15-23-13-7-2-8-14-23)20(22-16-9-3-1-4-10-16)17-11-5-6-12-19(17)25-21/h1,3-6,9-12,22H,2,7-8,13-15H2
InChIKeyPLUICKROMWDFHM-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.52
Rot. Bonds4

About 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one

4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 3341249) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one
PubChem CID3341249
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(Nc2ccccc2)c1CN1CCCCC1
InChIInChI=1S/C21H22N2O2/c24-21-18(15-23-13-7-2-8-14-23)20(22-16-9-3-1-4-10-16)17-11-5-6-12-19(17)25-21/h1,3-6,9-12,22H,2,7-8,13-15H2
InChIKeyPLUICKROMWDFHM-UHFFFAOYSA-N
XLogP4.52
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one (CID 3341249) is 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one is O=c1oc2ccccc2c(Nc2ccccc2)c1CN1CCCCC1.
What is the InChIKey of 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one?
The InChIKey is PLUICKROMWDFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-21-18(15-23-13-7-2-8-14-23)20(22-16-9-3-1-4-10-16)17-11-5-6-12-19(17)25-21/h1,3-6,9-12,22H,2,7-8,13-15H2.
What are the key properties of 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one?
4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 334.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 3341249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).