3-(dimethylamino)propyl 9H-xanthene-9-carboxylate

C19H21NO3 — CID 661681

IUPAC3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
SMILESCN(C)CCCOC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H21NO3/c1-20(2)12-7-13-22-19(21)18-14-8-3-5-10-16(14)23-17-11-6-4-9-15(17)18/h3-6,8-11,18H,7,12-13H2,1-2H3
InChIKeyFCKWZEVMSYOIHQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.42
Rot. Bonds5

About 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate

3-(dimethylamino)propyl 9H-xanthene-9-carboxylate (PubChem CID 661681) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
PubChem CID661681
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
SMILESCN(C)CCCOC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H21NO3/c1-20(2)12-7-13-22-19(21)18-14-8-3-5-10-16(14)23-17-11-6-4-9-15(17)18/h3-6,8-11,18H,7,12-13H2,1-2H3
InChIKeyFCKWZEVMSYOIHQ-UHFFFAOYSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate (CID 661681) is 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate is CN(C)CCCOC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate?
The InChIKey is FCKWZEVMSYOIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-20(2)12-7-13-22-19(21)18-14-8-3-5-10-16(14)23-17-11-6-4-9-15(17)18/h3-6,8-11,18H,7,12-13H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate?
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 661681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).