2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C22H28N6O — CID 111403335

IUPAC2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H28N6O/c1-18(20-7-4-3-5-8-20)29-14-6-13-25-22(23-2)26-15-19-9-11-21(12-10-19)28-17-24-16-27-28/h3-5,7-12,16-18H,6,13-15H2,1-2H3,(H2,23,25,26)
InChIKeyKEDRDEUGSCCILJ-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.10
Rot. Bonds9

About 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111403335) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111403335
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H28N6O/c1-18(20-7-4-3-5-8-20)29-14-6-13-25-22(23-2)26-15-19-9-11-21(12-10-19)28-17-24-16-27-28/h3-5,7-12,16-18H,6,13-15H2,1-2H3,(H2,23,25,26)
InChIKeyKEDRDEUGSCCILJ-UHFFFAOYSA-N
XLogP3.10
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111402881
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111401547
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111373121
1-butyl-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111150048
1-(3-butoxypropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111239986
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403091
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402966
1-(2,3-diphenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 109389195
2-methyl-N-[4-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111403367
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111403441
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111403335) is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is KEDRDEUGSCCILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-18(20-7-4-3-5-8-20)29-14-6-13-25-22(23-2)26-15-19-9-11-21(12-10-19)28-17-24-16-27-28/h3-5,7-12,16-18H,6,13-15H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 392.51 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111403335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).