2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide

C20H20N2O3 — CID 23723678

IUPAC2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide
SMILESC=C(C)CNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1
InChIInChI=1S/C20H20N2O3/c1-13(2)12-21-20(23)15-6-9-17-18(11-15)25-19(22-17)10-14-4-7-16(24-3)8-5-14/h4-9,11H,1,10,12H2,2-3H3,(H,21,23)
InChIKeyIQBRNJKVHWAHCI-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.73
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide

2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 23723678) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide
PubChem CID23723678
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide
SMILESC=C(C)CNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1
InChIInChI=1S/C20H20N2O3/c1-13(2)12-21-20(23)15-6-9-17-18(11-15)25-19(22-17)10-14-4-7-16(24-3)8-5-14/h4-9,11H,1,10,12H2,2-3H3,(H,21,23)
InChIKeyIQBRNJKVHWAHCI-UHFFFAOYSA-N
XLogP3.73
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide (CID 23723678) is 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide is C=C(C)CNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is IQBRNJKVHWAHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(2)12-21-20(23)15-6-9-17-18(11-15)25-19(22-17)10-14-4-7-16(24-3)8-5-14/h4-9,11H,1,10,12H2,2-3H3,(H,21,23).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-(2-methylprop-2-enyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 23723678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).