4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one

C28H29NO2 — CID 2465808

IUPAC4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(Cc3ccccc3)Cc3ccccc3)c2cc1C(C)C
InChIInChI=1S/C28H29NO2/c1-20(2)25-16-26-24(15-28(30)31-27(26)14-21(25)3)19-29(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-16,20H,17-19H2,1-3H3
InChIKeyOZKQTSVUAVJNML-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.43
Rot. Bonds7

About 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 2465808) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID2465808
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(Cc3ccccc3)Cc3ccccc3)c2cc1C(C)C
InChIInChI=1S/C28H29NO2/c1-20(2)25-16-26-24(15-28(30)31-27(26)14-21(25)3)19-29(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-16,20H,17-19H2,1-3H3
InChIKeyOZKQTSVUAVJNML-UHFFFAOYSA-N
XLogP6.43
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
CID 7590079
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8747302
4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 51112683
4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
CID 46269046
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141
5-benzyl-3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 4301529
4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8864736
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
CID 2631092

Frequently Asked Questions

What is the IUPAC name of 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 2465808) is 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CN(Cc3ccccc3)Cc3ccccc3)c2cc1C(C)C.
What is the InChIKey of 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is OZKQTSVUAVJNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-20(2)25-16-26-24(15-28(30)31-27(26)14-21(25)3)19-29(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-16,20H,17-19H2,1-3H3.
What are the key properties of 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 411.55 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 2465808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).