1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide

C20H28IN3O2 — CID 111250672

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N/C)NCc2cccc(OC)c2)c1.I
InChIInChI=1S/C20H27N3O2.HI/c1-4-11-25-19-10-6-8-17(13-19)15-23-20(21-2)22-14-16-7-5-9-18(12-16)24-3;/h5-10,12-13H,4,11,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyDKYBPJWTOSRHBS-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.97
Rot. Bonds8

About 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111250672) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111250672
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N/C)NCc2cccc(OC)c2)c1.I
InChIInChI=1S/C20H27N3O2.HI/c1-4-11-25-19-10-6-8-17(13-19)15-23-20(21-2)22-14-16-7-5-9-18(12-16)24-3;/h5-10,12-13H,4,11,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyDKYBPJWTOSRHBS-UHFFFAOYSA-N
XLogP3.97
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.97
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

2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 110980915
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251052
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471948
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377940
1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893146
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
N,N-dimethyl-4-[[[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872780
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111892342
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111176422

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide (CID 111250672) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide is CCCOc1cccc(CN/C(=N/C)NCc2cccc(OC)c2)c1.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DKYBPJWTOSRHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-4-11-25-19-10-6-8-17(13-19)15-23-20(21-2)22-14-16-7-5-9-18(12-16)24-3;/h5-10,12-13H,4,11,14-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111250672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).