N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide

C20H22N2O2 — CID 954530

IUPACN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
SMILESCc1cc2nc(-c3ccc(NC(=O)CC(C)C)cc3)oc2cc1C
InChIInChI=1S/C20H22N2O2/c1-12(2)9-19(23)21-16-7-5-15(6-8-16)20-22-17-10-13(3)14(4)11-18(17)24-20/h5-8,10-12H,9H2,1-4H3,(H,21,23)
InChIKeyXEHJTZKGWOZPOO-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.10
Rot. Bonds4

About N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide (PubChem CID 954530) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
PubChem CID954530
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
SMILESCc1cc2nc(-c3ccc(NC(=O)CC(C)C)cc3)oc2cc1C
InChIInChI=1S/C20H22N2O2/c1-12(2)9-19(23)21-16-7-5-15(6-8-16)20-22-17-10-13(3)14(4)11-18(17)24-20/h5-8,10-12H,9H2,1-4H3,(H,21,23)
InChIKeyXEHJTZKGWOZPOO-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)butanamide
CID 23965037
3-methyl-N-[4-[5-[4-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
CID 132809718
N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide
CID 17172080
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 921718
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
CID 4263292
4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide
CID 7325850
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 1364476
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 91683703
3-methyl-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 23766038
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 881883
5-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1367150

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide (CID 954530) is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide is Cc1cc2nc(-c3ccc(NC(=O)CC(C)C)cc3)oc2cc1C.
What is the InChIKey of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide?
The InChIKey is XEHJTZKGWOZPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-12(2)9-19(23)21-16-7-5-15(6-8-16)20-22-17-10-13(3)14(4)11-18(17)24-20/h5-8,10-12H,9H2,1-4H3,(H,21,23).
What are the key properties of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide?
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide has a molecular weight of 322.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 954530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).