1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C20H23ClIN3O2 — CID 111132472

IUPAC1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC#CCOc1cc(CN/C(=N/C)NCc2ccc(Cl)cc2)ccc1OC.I
InChIInChI=1S/C20H22ClN3O2.HI/c1-4-11-26-19-12-16(7-10-18(19)25-3)14-24-20(22-2)23-13-15-5-8-17(21)9-6-15;/h1,5-10,12H,11,13-14H2,2-3H3,(H2,22,23,24);1H
InChIKeyKITMDEBFXSTWLW-UHFFFAOYSA-N
MW499.78 g/mol
LogP3.84
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111132472) has the molecular formula C20H23ClIN3O2 and a molecular weight of 499.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111132472
Molecular FormulaC20H23ClIN3O2
Molecular Weight499.78 g/mol
Exact Mass499.05
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC#CCOc1cc(CN/C(=N/C)NCc2ccc(Cl)cc2)ccc1OC.I
InChIInChI=1S/C20H22ClN3O2.HI/c1-4-11-26-19-12-16(7-10-18(19)25-3)14-24-20(22-2)23-13-15-5-8-17(21)9-6-15;/h1,5-10,12H,11,13-14H2,2-3H3,(H2,22,23,24);1H
InChIKeyKITMDEBFXSTWLW-UHFFFAOYSA-N
XLogP3.84
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.78
LogP ≤ 53.84
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846774
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611083
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856476
1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131974
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
N-tert-butyl-2-[[N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384754
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628332
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111355519
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111355520

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111132472) is 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C#CCOc1cc(CN/C(=N/C)NCc2ccc(Cl)cc2)ccc1OC.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KITMDEBFXSTWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2.HI/c1-4-11-26-19-12-16(7-10-18(19)25-3)14-24-20(22-2)23-13-15-5-8-17(21)9-6-15;/h1,5-10,12H,11,13-14H2,2-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.78 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111132472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).