1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine

C17H24N4O2 — CID 136921077

IUPAC1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCCN1C(=O)COc2ccccc21)NCC
InChIInChI=1S/C17H24N4O2/c1-3-10-19-17(18-4-2)20-11-7-12-21-14-8-5-6-9-15(14)23-13-16(21)22/h3,5-6,8-9H,1,4,7,10-13H2,2H3,(H2,18,19,20)
InChIKeySAIIQIPCTJXGGW-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.54
Rot. Bonds7

About 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine

1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine (PubChem CID 136921077) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
PubChem CID136921077
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCCN1C(=O)COc2ccccc21)NCC
InChIInChI=1S/C17H24N4O2/c1-3-10-19-17(18-4-2)20-11-7-12-21-14-8-5-6-9-15(14)23-13-16(21)22/h3,5-6,8-9H,1,4,7,10-13H2,2H3,(H2,18,19,20)
InChIKeySAIIQIPCTJXGGW-UHFFFAOYSA-N
XLogP1.54
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.54
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111772173
1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111771248
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773998
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111775061
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111774910
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111775536
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 109439142
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
CID 111465146
N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426859
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773296
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine (CID 136921077) is 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine is C=CCN/C(=N/CCCN1C(=O)COc2ccccc21)NCC.
What is the InChIKey of 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine?
The InChIKey is SAIIQIPCTJXGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-3-10-19-17(18-4-2)20-11-7-12-21-14-8-5-6-9-15(14)23-13-16(21)22/h3,5-6,8-9H,1,4,7,10-13H2,2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine?
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine has a molecular weight of 316.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 136921077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).