3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one

C20H29NO2 — CID 14090534

IUPAC3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one
SMILESCCCCN(CCCC)Cc1c(C)c2cccc(C)c2oc1=O
InChIInChI=1S/C20H29NO2/c1-5-7-12-21(13-8-6-2)14-18-16(4)17-11-9-10-15(3)19(17)23-20(18)22/h9-11H,5-8,12-14H2,1-4H3
InChIKeyDZACBOZYHCRVOP-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.81
Rot. Bonds8

About 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one

3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one (PubChem CID 14090534) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one.

Molecular Properties

Compound Name3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one
PubChem CID14090534
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one
SMILESCCCCN(CCCC)Cc1c(C)c2cccc(C)c2oc1=O
InChIInChI=1S/C20H29NO2/c1-5-7-12-21(13-8-6-2)14-18-16(4)17-11-9-10-15(3)19(17)23-20(18)22/h9-11H,5-8,12-14H2,1-4H3
InChIKeyDZACBOZYHCRVOP-UHFFFAOYSA-N
XLogP4.81
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one 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-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one?
The IUPAC name of 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one (CID 14090534) is 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one.
What is the SMILES notation for 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one?
The canonical SMILES for 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one is CCCCN(CCCC)Cc1c(C)c2cccc(C)c2oc1=O.
What is the InChIKey of 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one?
The InChIKey is DZACBOZYHCRVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-5-7-12-21(13-8-6-2)14-18-16(4)17-11-9-10-15(3)19(17)23-20(18)22/h9-11H,5-8,12-14H2,1-4H3.
What are the key properties of 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one?
3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one has a molecular weight of 315.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dibutylamino)methyl]-4,8-dimethylchromen-2-one is sourced from PubChem (CID 14090534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).