N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide

C20H22N2O2 — CID 833788

IUPACN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1C
InChIInChI=1S/C20H22N2O2/c1-5-7-19(23)21-16-9-6-8-15(14(16)4)20-22-17-10-12(2)13(3)11-18(17)24-20/h6,8-11H,5,7H2,1-4H3,(H,21,23)
InChIKeySPFQQPFIYXPEBC-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.16
Rot. Bonds4

About N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide

N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide (PubChem CID 833788) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide
PubChem CID833788
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1C
InChIInChI=1S/C20H22N2O2/c1-5-7-19(23)21-16-9-6-8-15(14(16)4)20-22-17-10-12(2)13(3)11-18(17)24-20/h6,8-11H,5,7H2,1-4H3,(H,21,23)
InChIKeySPFQQPFIYXPEBC-UHFFFAOYSA-N
XLogP5.16
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide?
The IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide (CID 833788) is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide.
What is the SMILES notation for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide?
The canonical SMILES for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1C.
What is the InChIKey of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide?
The InChIKey is SPFQQPFIYXPEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-5-7-19(23)21-16-9-6-8-15(14(16)4)20-22-17-10-12(2)13(3)11-18(17)24-20/h6,8-11H,5,7H2,1-4H3,(H,21,23).
What are the key properties of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide?
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide has a molecular weight of 322.41 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]butanamide is sourced from PubChem (CID 833788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).