1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide

C24H34IN7O — CID 111251592

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESCOc1cccc(C/N=C(\NCCCN(C)c2ccccc2)NCc2nnc(C)n2C)c1.I
InChIInChI=1S/C24H33N7O.HI/c1-19-28-29-23(31(19)3)18-27-24(26-17-20-10-8-13-22(16-20)32-4)25-14-9-15-30(2)21-11-6-5-7-12-21;/h5-8,10-13,16H,9,14-15,17-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyYWGUXMCELSTCRR-UHFFFAOYSA-N
MW563.49 g/mol
LogP3.51
Rot. Bonds10

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 111251592) has the molecular formula C24H34IN7O and a molecular weight of 563.49 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
PubChem CID111251592
Molecular FormulaC24H34IN7O
Molecular Weight563.49 g/mol
Exact Mass563.19
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESCOc1cccc(C/N=C(\NCCCN(C)c2ccccc2)NCc2nnc(C)n2C)c1.I
InChIInChI=1S/C24H33N7O.HI/c1-19-28-29-23(31(19)3)18-27-24(26-17-20-10-8-13-22(16-20)32-4)25-14-9-15-30(2)21-11-6-5-7-12-21;/h5-8,10-13,16H,9,14-15,17-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyYWGUXMCELSTCRR-UHFFFAOYSA-N
XLogP3.51
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.49
LogP ≤ 53.51
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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769978
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135232
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine
CID 110940696
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652991
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111338972
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679766
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005404
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540105
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900313
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901412

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide (CID 111251592) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide is COc1cccc(C/N=C(\NCCCN(C)c2ccccc2)NCc2nnc(C)n2C)c1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The InChIKey is YWGUXMCELSTCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O.HI/c1-19-28-29-23(31(19)3)18-27-24(26-17-20-10-8-13-22(16-20)32-4)25-14-9-15-30(2)21-11-6-5-7-12-21;/h5-8,10-13,16H,9,14-15,17-18H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 563.49 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111251592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).