N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine

C21H22N2O4 — CID 29259208

IUPACN-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine
SMILESC#CCN(Cc1ccco1)Cc1nc(-c2cccc(OC)c2OC)oc1C
InChIInChI=1S/C21H22N2O4/c1-5-11-23(13-16-8-7-12-26-16)14-18-15(2)27-21(22-18)17-9-6-10-19(24-3)20(17)25-4/h1,6-10,12H,11,13-14H2,2-4H3
InChIKeyXCJYYKOVXICNLJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.90
Rot. Bonds8

About N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine

N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine (PubChem CID 29259208) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine
PubChem CID29259208
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine
SMILESC#CCN(Cc1ccco1)Cc1nc(-c2cccc(OC)c2OC)oc1C
InChIInChI=1S/C21H22N2O4/c1-5-11-23(13-16-8-7-12-26-16)14-18-15(2)27-21(22-18)17-9-6-10-19(24-3)20(17)25-4/h1,6-10,12H,11,13-14H2,2-4H3
InChIKeyXCJYYKOVXICNLJ-UHFFFAOYSA-N
XLogP3.90
TPSA60.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine?
The IUPAC name of N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine (CID 29259208) is N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine.
What is the SMILES notation for N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine?
The canonical SMILES for N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine is C#CCN(Cc1ccco1)Cc1nc(-c2cccc(OC)c2OC)oc1C.
What is the InChIKey of N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine?
The InChIKey is XCJYYKOVXICNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-5-11-23(13-16-8-7-12-26-16)14-18-15(2)27-21(22-18)17-9-6-10-19(24-3)20(17)25-4/h1,6-10,12H,11,13-14H2,2-4H3.
What are the key properties of N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine?
N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine has a molecular weight of 366.42 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)prop-2-yn-1-amine is sourced from PubChem (CID 29259208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).