2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C21H34IN7O — CID 111935160

IUPAC2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nncn1-c1ccccc1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H33N7O.HI/c1-17(2)13-19(27-9-11-29-12-10-27)14-23-21(22-3)24-15-20-26-25-16-28(20)18-7-5-4-6-8-18;/h4-8,16-17,19H,9-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyYGGSZRJAZHYLOR-UHFFFAOYSA-N
MW527.46 g/mol
LogP2.30
Rot. Bonds8

About 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111935160) has the molecular formula C21H34IN7O and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111935160
Molecular FormulaC21H34IN7O
Molecular Weight527.46 g/mol
Exact Mass527.19
IUPAC Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nncn1-c1ccccc1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H33N7O.HI/c1-17(2)13-19(27-9-11-29-12-10-27)14-23-21(22-3)24-15-20-26-25-16-28(20)18-7-5-4-6-8-18;/h4-8,16-17,19H,9-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyYGGSZRJAZHYLOR-UHFFFAOYSA-N
XLogP2.30
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935966
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935967
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066069
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935304
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111266471
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111936135
1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935339
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006584
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935488
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111935526

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111935160) is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nncn1-c1ccccc1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YGGSZRJAZHYLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O.HI/c1-17(2)13-19(27-9-11-29-12-10-27)14-23-21(22-3)24-15-20-26-25-16-28(20)18-7-5-4-6-8-18;/h4-8,16-17,19H,9-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 527.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111935160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).