N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide

C21H22N2O5 — CID 17172080

IUPACN-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide
SMILESCOc1cc2nc(-c3ccc(NC(=O)CC(C)C)cc3)oc(=O)c2cc1OC
InChIInChI=1S/C21H22N2O5/c1-12(2)9-19(24)22-14-7-5-13(6-8-14)20-23-16-11-18(27-4)17(26-3)10-15(16)21(25)28-20/h5-8,10-12H,9H2,1-4H3,(H,22,24)
InChIKeyDMKSKYAUSNXYRN-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.86
Rot. Bonds6

About N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide

N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide (PubChem CID 17172080) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide
PubChem CID17172080
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC NameN-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide
SMILESCOc1cc2nc(-c3ccc(NC(=O)CC(C)C)cc3)oc(=O)c2cc1OC
InChIInChI=1S/C21H22N2O5/c1-12(2)9-19(24)22-14-7-5-13(6-8-14)20-23-16-11-18(27-4)17(26-3)10-15(16)21(25)28-20/h5-8,10-12H,9H2,1-4H3,(H,22,24)
InChIKeyDMKSKYAUSNXYRN-UHFFFAOYSA-N
XLogP3.86
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethoxy-2-(4-methylphenyl)-3,1-benzoxazin-4-one
CID 678968
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
CID 954530
2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 4125069
3-methyl-N-[4-[5-[4-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
CID 132809718
N-[4-[6-[2-(4-acetamidophenyl)-4-oxo-3,1-benzoxazin-6-yl]-4-oxo-3,1-benzoxazin-2-yl]phenyl]acetamide
CID 1381906
N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide
CID 142162262
2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 143956170
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 24599401
3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 17193980
N-[4-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 17172091
2-naphthalen-1-yloxy-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 17359817
3-methyl-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)butanamide
CID 23965037

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide (CID 17172080) is N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide is COc1cc2nc(-c3ccc(NC(=O)CC(C)C)cc3)oc(=O)c2cc1OC.
What is the InChIKey of N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide?
The InChIKey is DMKSKYAUSNXYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12(2)9-19(24)22-14-7-5-13(6-8-14)20-23-16-11-18(27-4)17(26-3)10-15(16)21(25)28-20/h5-8,10-12H,9H2,1-4H3,(H,22,24).
What are the key properties of N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide?
N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide has a molecular weight of 382.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 17172080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).