1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C22H26N2O2 — CID 134793803

IUPAC1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCN(C)c1ccc(CN2CCC3(CC2)CC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C22H26N2O2/c1-23(2)18-9-7-17(8-10-18)16-24-13-11-22(12-14-24)15-20(25)19-5-3-4-6-21(19)26-22/h3-10H,11-16H2,1-2H3
InChIKeyNDUZCRMWBQNUDR-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.75
Rot. Bonds3

About 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 134793803) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID134793803
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCN(C)c1ccc(CN2CCC3(CC2)CC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C22H26N2O2/c1-23(2)18-9-7-17(8-10-18)16-24-13-11-22(12-14-24)15-20(25)19-5-3-4-6-21(19)26-22/h3-10H,11-16H2,1-2H3
InChIKeyNDUZCRMWBQNUDR-UHFFFAOYSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 134793803) is 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one is CN(C)c1ccc(CN2CCC3(CC2)CC(=O)c2ccccc2O3)cc1.
What is the InChIKey of 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is NDUZCRMWBQNUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-23(2)18-9-7-17(8-10-18)16-24-13-11-22(12-14-24)15-20(25)19-5-3-4-6-21(19)26-22/h3-10H,11-16H2,1-2H3.
What are the key properties of 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 350.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 134793803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).