1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide

C16H22ClIN4O2 — CID 110018388

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CC(=O)N(C3CC3)C2)cc1Cl.I
InChIInChI=1S/C16H21ClN4O2.HI/c1-23-14-5-2-11(7-13(14)17)20-16(18)19-8-10-6-15(22)21(9-10)12-3-4-12;/h2,5,7,10,12H,3-4,6,8-9H2,1H3,(H3,18,19,20);1H
InChIKeyBSQJSVMIVQIYJD-UHFFFAOYSA-N
MW464.74 g/mol
LogP2.70
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110018388) has the molecular formula C16H22ClIN4O2 and a molecular weight of 464.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID110018388
Molecular FormulaC16H22ClIN4O2
Molecular Weight464.74 g/mol
Exact Mass464.05
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CC(=O)N(C3CC3)C2)cc1Cl.I
InChIInChI=1S/C16H21ClN4O2.HI/c1-23-14-5-2-11(7-13(14)17)20-16(18)19-8-10-6-15(22)21(9-10)12-3-4-12;/h2,5,7,10,12H,3-4,6,8-9H2,1H3,(H3,18,19,20);1H
InChIKeyBSQJSVMIVQIYJD-UHFFFAOYSA-N
XLogP2.70
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.74
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086374
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
CID 110018405
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110018474
1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide
CID 119159446
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine
CID 120973631
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 111823642
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 110018388) is 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2CC(=O)N(C3CC3)C2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BSQJSVMIVQIYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2.HI/c1-23-14-5-2-11(7-13(14)17)20-16(18)19-8-10-6-15(22)21(9-10)12-3-4-12;/h2,5,7,10,12H,3-4,6,8-9H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.74 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110018388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).