4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C23H25NO4 — CID 8747302

IUPAC4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)Cc3ccc4c(c3)OCO4)c2cc1C(C)C
InChIInChI=1S/C23H25NO4/c1-14(2)18-10-19-17(9-23(25)28-21(19)7-15(18)3)12-24(4)11-16-5-6-20-22(8-16)27-13-26-20/h5-10,14H,11-13H2,1-4H3
InChIKeyIRGBCWADHIHGFA-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.59
Rot. Bonds5

About 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 8747302) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID8747302
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)Cc3ccc4c(c3)OCO4)c2cc1C(C)C
InChIInChI=1S/C23H25NO4/c1-14(2)18-10-19-17(9-23(25)28-21(19)7-15(18)3)12-24(4)11-16-5-6-20-22(8-16)27-13-26-20/h5-10,14H,11-13H2,1-4H3
InChIKeyIRGBCWADHIHGFA-UHFFFAOYSA-N
XLogP4.59
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27224868
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 51112683
4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 34941219
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one
CID 86894760
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 27205990
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
CID 35990215
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 8747302) is 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CN(C)Cc3ccc4c(c3)OCO4)c2cc1C(C)C.
What is the InChIKey of 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is IRGBCWADHIHGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-14(2)18-10-19-17(9-23(25)28-21(19)7-15(18)3)12-24(4)11-16-5-6-20-22(8-16)27-13-26-20/h5-10,14H,11-13H2,1-4H3.
What are the key properties of 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 379.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 8747302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).