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

C16H24ClIN6 — CID 111514959

IUPAC1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C16H23ClN6.HI/c1-18-16(19-8-3-4-9-23-12-20-21-13-23)22(2)11-14-6-5-7-15(17)10-14;/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,18,19);1H
InChIKeyFRFTUSIKUGQROB-UHFFFAOYSA-N
MW462.77 g/mol
LogP3.04
Rot. Bonds7

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

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111514959) has the molecular formula C16H24ClIN6 and a molecular weight of 462.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
PubChem CID111514959
Molecular FormulaC16H24ClIN6
Molecular Weight462.77 g/mol
Exact Mass462.08
IUPAC Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C16H23ClN6.HI/c1-18-16(19-8-3-4-9-23-12-20-21-13-23)22(2)11-14-6-5-7-15(17)10-14;/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,18,19);1H
InChIKeyFRFTUSIKUGQROB-UHFFFAOYSA-N
XLogP3.04
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-chlorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111305352
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111305883
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516939
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111305821
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111305531
tert-butyl N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111306014
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylimidazol-1-yl)ethyl]guanidine
CID 119132022
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111305522
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111514959) is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1cnnc1)N(C)Cc1cccc(Cl)c1.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The InChIKey is FRFTUSIKUGQROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6.HI/c1-18-16(19-8-3-4-9-23-12-20-21-13-23)22(2)11-14-6-5-7-15(17)10-14;/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,18,19);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 462.77 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111514959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).