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

C19H23IN4O3 — CID 111819055

IUPAC1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN2C(=O)COc3ccccc32)cc1.I
InChIInChI=1S/C19H22N4O3.HI/c1-25-15-9-7-14(8-10-15)22-19(20)21-11-4-12-23-16-5-2-3-6-17(16)26-13-18(23)24;/h2-3,5-10H,4,11-13H2,1H3,(H3,20,21,22);1H
InChIKeyYVQIOSUNLRSRTF-UHFFFAOYSA-N
MW482.32 g/mol
LogP2.86
Rot. Bonds6

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

1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111819055) has the molecular formula C19H23IN4O3 and a molecular weight of 482.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
PubChem CID111819055
Molecular FormulaC19H23IN4O3
Molecular Weight482.32 g/mol
Exact Mass482.08
IUPAC Name1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN2C(=O)COc3ccccc32)cc1.I
InChIInChI=1S/C19H22N4O3.HI/c1-25-15-9-7-14(8-10-15)22-19(20)21-11-4-12-23-16-5-2-3-6-17(16)26-13-18(23)24;/h2-3,5-10H,4,11-13H2,1H3,(H3,20,21,22);1H
InChIKeyYVQIOSUNLRSRTF-UHFFFAOYSA-N
XLogP2.86
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
CID 111465146
1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818985
1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818991
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772930
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide
CID 111818998
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
CID 136921077
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773998

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (CID 111819055) is 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCN2C(=O)COc3ccccc32)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is YVQIOSUNLRSRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.HI/c1-25-15-9-7-14(8-10-15)22-19(20)21-11-4-12-23-16-5-2-3-6-17(16)26-13-18(23)24;/h2-3,5-10H,4,11-13H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 482.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111819055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).