1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide

C19H31IN6O — CID 111359699

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccccc1C)NCc1nnc(C)n1C.I
InChIInChI=1S/C19H30N6O.HI/c1-5-26-12-8-11-20-19(21-13-17-10-7-6-9-15(17)2)22-14-18-24-23-16(3)25(18)4;/h6-7,9-10H,5,8,11-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyKHBFWUXPSYYFLZ-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.71
Rot. Bonds9

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111359699) has the molecular formula C19H31IN6O and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111359699
Molecular FormulaC19H31IN6O
Molecular Weight486.40 g/mol
Exact Mass486.16
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccccc1C)NCc1nnc(C)n1C.I
InChIInChI=1S/C19H30N6O.HI/c1-5-26-12-8-11-20-19(21-13-17-10-7-6-9-15(17)2)22-14-18-24-23-16(3)25(18)4;/h6-7,9-10H,5,8,11-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyKHBFWUXPSYYFLZ-UHFFFAOYSA-N
XLogP2.71
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244140
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901412
2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111880236
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111878111
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 111770083
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361911
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403168
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894130
1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111174817
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine
CID 111359144
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217762

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111359699) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccccc1C)NCc1nnc(C)n1C.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KHBFWUXPSYYFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.HI/c1-5-26-12-8-11-20-19(21-13-17-10-7-6-9-15(17)2)22-14-18-24-23-16(3)25(18)4;/h6-7,9-10H,5,8,11-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111359699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).