2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine

C18H20N4O2 — CID 111465146

IUPAC2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
SMILESN/C(=N\CCCN1C(=O)COc2ccccc21)Nc1ccccc1
InChIInChI=1S/C18H20N4O2/c19-18(21-14-7-2-1-3-8-14)20-11-6-12-22-15-9-4-5-10-16(15)24-13-17(22)23/h1-5,7-10H,6,11-13H2,(H3,19,20,21)
InChIKeyZPWAZFIWRDKEHD-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.23
Rot. Bonds5

About 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine

2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine (PubChem CID 111465146) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
PubChem CID111465146
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
SMILESN/C(=N\CCCN1C(=O)COc2ccccc21)Nc1ccccc1
InChIInChI=1S/C18H20N4O2/c19-18(21-14-7-2-1-3-8-14)20-11-6-12-22-15-9-4-5-10-16(15)24-13-17(22)23/h1-5,7-10H,6,11-13H2,(H3,19,20,21)
InChIKeyZPWAZFIWRDKEHD-UHFFFAOYSA-N
XLogP2.23
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111819055
1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818991
1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818985
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143
N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide
CID 111818998
1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea
CID 24644106
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
CID 136921077
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111772173
4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide
CID 111819046
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine?
The IUPAC name of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine (CID 111465146) is 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine.
What is the SMILES notation for 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine?
The canonical SMILES for 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine is N/C(=N\CCCN1C(=O)COc2ccccc21)Nc1ccccc1.
What is the InChIKey of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine?
The InChIKey is ZPWAZFIWRDKEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c19-18(21-14-7-2-1-3-8-14)20-11-6-12-22-15-9-4-5-10-16(15)24-13-17(22)23/h1-5,7-10H,6,11-13H2,(H3,19,20,21).
What are the key properties of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine?
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine has a molecular weight of 324.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine is sourced from PubChem (CID 111465146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).