4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one

C21H25N3O3 — CID 50954633

IUPAC4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one
SMILESCCN(Cc1noc(C2CCC2)n1)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C21H25N3O3/c1-4-24(12-19-22-21(27-23-19)15-6-5-7-15)11-16-10-20(25)26-18-9-14(3)13(2)8-17(16)18/h8-10,15H,4-7,11-12H2,1-3H3
InChIKeyVCJPSCHSHUJNOC-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.08
Rot. Bonds6

About 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one

4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 50954633) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one
PubChem CID50954633
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one
SMILESCCN(Cc1noc(C2CCC2)n1)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C21H25N3O3/c1-4-24(12-19-22-21(27-23-19)15-6-5-7-15)11-16-10-20(25)26-18-9-14(3)13(2)8-17(16)18/h8-10,15H,4-7,11-12H2,1-3H3
InChIKeyVCJPSCHSHUJNOC-UHFFFAOYSA-N
XLogP4.08
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-1-methylquinolin-2-one
CID 91841894
4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 109397687
2-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]-N-cyclopropylacetamide
CID 91838899
6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one
CID 78787562
4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 34941219
8-chloro-2-[[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-1H-quinolin-4-one
CID 72894620
N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-[[3-(furan-2-yl)phenyl]methyl]ethanamine
CID 77086142
cyclopentyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-dimethylazanium
CID 8875827
N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-ethyl-1,2-oxazol-5-yl)-N-methylmethanamine
CID 91828772
N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131904872
4-chloro-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1H-pyrrole-2-carboxamide
CID 119063058
1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-methyl-1-benzofuran-7-yl)urea
CID 72895206

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one (CID 50954633) is 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one is CCN(Cc1noc(C2CCC2)n1)Cc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is VCJPSCHSHUJNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-4-24(12-19-22-21(27-23-19)15-6-5-7-15)11-16-10-20(25)26-18-9-14(3)13(2)8-17(16)18/h8-10,15H,4-7,11-12H2,1-3H3.
What are the key properties of 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one?
4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 367.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 50954633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).