1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine

C22H28N6O — CID 111659038

IUPAC1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
SMILESC/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C22H28N6O/c1-15-6-5-7-18(12-15)16(2)13-24-22(23-3)25-14-20-26-21(28-27-20)17-8-10-19(29-4)11-9-17/h5-12,16H,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyMEMOCNBVNSXJDA-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.26
Rot. Bonds7

About 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine

1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine (PubChem CID 111659038) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
PubChem CID111659038
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
SMILESC/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C22H28N6O/c1-15-6-5-7-18(12-15)16(2)13-24-22(23-3)25-14-20-26-21(28-27-20)17-8-10-19(29-4)11-9-17/h5-12,16H,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyMEMOCNBVNSXJDA-UHFFFAOYSA-N
XLogP3.26
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(4-methoxyphenyl)butyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111640780
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686211
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659270
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659269
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360522
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110945728
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 110945727
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580157
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259932
1-(2-ethoxyethyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111895465
1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111606016
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006368

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine (CID 111659038) is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine is C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(C)c1cccc(C)c1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The InChIKey is MEMOCNBVNSXJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-15-6-5-7-18(12-15)16(2)13-24-22(23-3)25-14-20-26-21(28-27-20)17-8-10-19(29-4)11-9-17/h5-12,16H,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28).
What are the key properties of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine has a molecular weight of 392.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111659038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).