2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide

C23H31IN6O2 — CID 111706964

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(OCc2ccccc2)cc1)NCc1ncnn1C.I
InChIInChI=1S/C23H30N6O2.HI/c1-24-23(26-16-22-27-18-28-29(22)2)25-14-6-7-15-30-20-10-12-21(13-11-20)31-17-19-8-4-3-5-9-19;/h3-5,8-13,18H,6-7,14-17H2,1-2H3,(H2,24,25,26);1H
InChIKeySHJSDPNSWDPUDH-UHFFFAOYSA-N
MW550.45 g/mol
LogP3.54
Rot. Bonds11

About 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide (PubChem CID 111706964) has the molecular formula C23H31IN6O2 and a molecular weight of 550.45 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide
PubChem CID111706964
Molecular FormulaC23H31IN6O2
Molecular Weight550.45 g/mol
Exact Mass550.16
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(OCc2ccccc2)cc1)NCc1ncnn1C.I
InChIInChI=1S/C23H30N6O2.HI/c1-24-23(26-16-22-27-18-28-29(22)2)25-14-6-7-15-30-20-10-12-21(13-11-20)31-17-19-8-4-3-5-9-19;/h3-5,8-13,18H,6-7,14-17H2,1-2H3,(H2,24,25,26);1H
InChIKeySHJSDPNSWDPUDH-UHFFFAOYSA-N
XLogP3.54
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111707452
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine
CID 111419587
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
CID 111708115
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707344
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111705093
2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705415
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3-phenoxyphenyl)methyl]guanidine
CID 111706879
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705462

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide (CID 111706964) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide is C/N=C(/NCCCCOc1ccc(OCc2ccccc2)cc1)NCc1ncnn1C.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide?
The InChIKey is SHJSDPNSWDPUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.HI/c1-24-23(26-16-22-27-18-28-29(22)2)25-14-6-7-15-30-20-10-12-21(13-11-20)31-17-19-8-4-3-5-9-19;/h3-5,8-13,18H,6-7,14-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide has a molecular weight of 550.45 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111706964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).