N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide

C16H22N4O3 — CID 111818998

IUPACN'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide
SMILESN/C(=N\CCCN1C(=O)COc2ccccc21)N1CCOCC1
InChIInChI=1S/C16H22N4O3/c17-16(19-8-10-22-11-9-19)18-6-3-7-20-13-4-1-2-5-14(13)23-12-15(20)21/h1-2,4-5H,3,6-12H2,(H2,17,18)
InChIKeyRJYKUKAQJSULCX-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.45
Rot. Bonds4

About N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide

N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide (PubChem CID 111818998) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide
PubChem CID111818998
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide
SMILESN/C(=N\CCCN1C(=O)COc2ccccc21)N1CCOCC1
InChIInChI=1S/C16H22N4O3/c17-16(19-8-10-22-11-9-19)18-6-3-7-20-13-4-1-2-5-14(13)23-12-15(20)21/h1-2,4-5H,3,6-12H2,(H2,17,18)
InChIKeyRJYKUKAQJSULCX-UHFFFAOYSA-N
XLogP0.45
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide
CID 111819046
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
CID 111465146
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111819055
1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818985
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-morpholin-4-yl-4-oxo-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide
CID 9237466
1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818991
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide (CID 111818998) is N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide is N/C(=N\CCCN1C(=O)COc2ccccc21)N1CCOCC1.
What is the InChIKey of N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide?
The InChIKey is RJYKUKAQJSULCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c17-16(19-8-10-22-11-9-19)18-6-3-7-20-13-4-1-2-5-14(13)23-12-15(20)21/h1-2,4-5H,3,6-12H2,(H2,17,18).
What are the key properties of N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide?
N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide has a molecular weight of 318.38 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide is sourced from PubChem (CID 111818998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).