1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

C20H28IN3O — CID 111343492

IUPAC1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C20H27N3O.HI/c1-15-12-17(10-11-19(15)24-4)14-23-20(21-3)22-13-16(2)18-8-6-5-7-9-18;/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyIUVOGDNBVSUZQD-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.09
Rot. Bonds6

About 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111343492) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111343492
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C20H27N3O.HI/c1-15-12-17(10-11-19(15)24-4)14-23-20(21-3)22-13-16(2)18-8-6-5-7-9-18;/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyIUVOGDNBVSUZQD-UHFFFAOYSA-N
XLogP4.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342303
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342612
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342613
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342342
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673091
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001907
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418884
1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111176536
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010934
methyl N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111342240

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111343492) is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(C)c1)NCC(C)c1ccccc1.I.
What is the InChIKey of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is IUVOGDNBVSUZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-15-12-17(10-11-19(15)24-4)14-23-20(21-3)22-13-16(2)18-8-6-5-7-9-18;/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111343492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).