6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one

C17H24N2O3 — CID 59028425

IUPAC6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)N(CCC(=O)c1ccc2c(c1)NC(=O)CO2)C(C)C
InChIInChI=1S/C17H24N2O3/c1-11(2)19(12(3)4)8-7-15(20)13-5-6-16-14(9-13)18-17(21)10-22-16/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyRMNITYZGVFECGF-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.71
Rot. Bonds6

About 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one

6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 59028425) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID59028425
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)N(CCC(=O)c1ccc2c(c1)NC(=O)CO2)C(C)C
InChIInChI=1S/C17H24N2O3/c1-11(2)19(12(3)4)8-7-15(20)13-5-6-16-14(9-13)18-17(21)10-22-16/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyRMNITYZGVFECGF-UHFFFAOYSA-N
XLogP2.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid
CID 82033923
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
N-(4-methylphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344982

Frequently Asked Questions

What is the IUPAC name of 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one (CID 59028425) is 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one is CC(C)N(CCC(=O)c1ccc2c(c1)NC(=O)CO2)C(C)C.
What is the InChIKey of 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RMNITYZGVFECGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11(2)19(12(3)4)8-7-15(20)13-5-6-16-14(9-13)18-17(21)10-22-16/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,18,21).
What are the key properties of 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 304.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59028425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).