1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide

C16H25IN4O2 — CID 111465143

IUPAC1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCCN1C(=O)COc2ccccc21.I
InChIInChI=1S/C16H24N4O2.HI/c1-3-12(2)19-16(17)18-9-6-10-20-13-7-4-5-8-14(13)22-11-15(20)21;/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyGRRRZROBPSYEDT-UHFFFAOYSA-N
MW432.31 g/mol
LogP2.12
Rot. Bonds6

About 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide

1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111465143) has the molecular formula C16H25IN4O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
PubChem CID111465143
Molecular FormulaC16H25IN4O2
Molecular Weight432.31 g/mol
Exact Mass432.10
IUPAC Name1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCCN1C(=O)COc2ccccc21.I
InChIInChI=1S/C16H24N4O2.HI/c1-3-12(2)19-16(17)18-9-6-10-20-13-7-4-5-8-14(13)22-11-15(20)21;/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyGRRRZROBPSYEDT-UHFFFAOYSA-N
XLogP2.12
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 52.12
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
CID 111465146
1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818991
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
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide
CID 111818998
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111774910
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111772173
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111775061
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (CID 111465143) is 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CCCN1C(=O)COc2ccccc21.I.
What is the InChIKey of 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is GRRRZROBPSYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.HI/c1-3-12(2)19-16(17)18-9-6-10-20-13-7-4-5-8-14(13)22-11-15(20)21;/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 432.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111465143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).