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

C20H25IN4O2 — CID 111818985

IUPAC1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCN2C(=O)COc3ccccc32)cc1C.I
InChIInChI=1S/C20H24N4O2.HI/c1-14-8-9-16(12-15(14)2)23-20(21)22-10-5-11-24-17-6-3-4-7-18(17)26-13-19(24)25;/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyBQSPAIYJYHUSPY-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.46
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111818985) has the molecular formula C20H25IN4O2 and a molecular weight of 480.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
PubChem CID111818985
Molecular FormulaC20H25IN4O2
Molecular Weight480.35 g/mol
Exact Mass480.10
IUPAC Name1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCN2C(=O)COc3ccccc32)cc1C.I
InChIInChI=1S/C20H24N4O2.HI/c1-14-8-9-16(12-15(14)2)23-20(21)22-10-5-11-24-17-6-3-4-7-18(17)26-13-19(24)25;/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyBQSPAIYJYHUSPY-UHFFFAOYSA-N
XLogP3.46
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.46
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-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine
CID 119120151
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143
1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
CID 111810630
N-(5-acetamido-2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46463428
N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26285532
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111775061
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (CID 111818985) is 1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCCN2C(=O)COc3ccccc32)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is BQSPAIYJYHUSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.HI/c1-14-8-9-16(12-15(14)2)23-20(21)22-10-5-11-24-17-6-3-4-7-18(17)26-13-19(24)25;/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111818985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).