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

C20H27N3O — CID 111342303

IUPAC1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(C)c(OC)c1)NCC(C)c1ccccc1
InChIInChI=1S/C20H27N3O/c1-15-10-11-17(12-19(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)
InChIKeyXKMSLOYYWUTSKY-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.47
Rot. Bonds6

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

1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine (PubChem CID 111342303) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
PubChem CID111342303
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(C)c(OC)c1)NCC(C)c1ccccc1
InChIInChI=1S/C20H27N3O/c1-15-10-11-17(12-19(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)
InChIKeyXKMSLOYYWUTSKY-UHFFFAOYSA-N
XLogP3.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.47
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'}

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Related Compounds

1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343492
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
CID 110953982
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004640
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342342
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010934
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111496104
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-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine?
The IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine (CID 111342303) is 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine?
The canonical SMILES for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine is C/N=C(/NCc1ccc(C)c(OC)c1)NCC(C)c1ccccc1.
What is the InChIKey of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine?
The InChIKey is XKMSLOYYWUTSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-10-11-17(12-19(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).
What are the key properties of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine?
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine has a molecular weight of 325.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine is sourced from PubChem (CID 111342303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).