1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

C18H20ClIN4O2 — CID 111823642

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CC(=O)Nc3ccccc32)cc1Cl.I
InChIInChI=1S/C18H19ClN4O2.HI/c1-25-16-7-6-12(9-14(16)19)22-18(20)21-10-11-8-17(24)23-15-5-3-2-4-13(11)15;/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H3,20,21,22);1H
InChIKeySNRTXBZWSGAWCZ-UHFFFAOYSA-N
MW486.74 g/mol
LogP3.82
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111823642) has the molecular formula C18H20ClIN4O2 and a molecular weight of 486.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111823642
Molecular FormulaC18H20ClIN4O2
Molecular Weight486.74 g/mol
Exact Mass486.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CC(=O)Nc3ccccc32)cc1Cl.I
InChIInChI=1S/C18H19ClN4O2.HI/c1-25-16-7-6-12(9-14(16)19)22-18(20)21-10-11-8-17(24)23-15-5-3-2-4-13(11)15;/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H3,20,21,22);1H
InChIKeySNRTXBZWSGAWCZ-UHFFFAOYSA-N
XLogP3.82
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823663
1-(3-methylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823603
1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823665
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 111823644
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110018388
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
CID 120728013
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (CID 111823642) is 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2CC(=O)Nc3ccccc32)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is SNRTXBZWSGAWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2.HI/c1-25-16-7-6-12(9-14(16)19)22-18(20)21-10-11-8-17(24)23-15-5-3-2-4-13(11)15;/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H3,20,21,22);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.74 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111823642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).