1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C20H34IN7 — CID 110999308

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1nncn1-c1ccccc1.I
InChIInChI=1S/C20H33N7.HI/c1-5-26(6-2)14-10-11-17(3)24-20(21-4)22-15-19-25-23-16-27(19)18-12-8-7-9-13-18;/h7-9,12-13,16-17H,5-6,10-11,14-15H2,1-4H3,(H2,21,22,24);1H
InChIKeyJWBBFZWEMVNVSF-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.06
Rot. Bonds10

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110999308) has the molecular formula C20H34IN7 and a molecular weight of 499.45 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID110999308
Molecular FormulaC20H34IN7
Molecular Weight499.45 g/mol
Exact Mass499.19
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1nncn1-c1ccccc1.I
InChIInChI=1S/C20H33N7.HI/c1-5-26(6-2)14-10-11-17(3)24-20(21-4)22-15-19-25-23-16-27(19)18-12-8-7-9-13-18;/h7-9,12-13,16-17H,5-6,10-11,14-15H2,1-4H3,(H2,21,22,24);1H
InChIKeyJWBBFZWEMVNVSF-UHFFFAOYSA-N
XLogP3.06
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111172878
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110998670
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390237
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111791181
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110999976
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 110999308) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1nncn1-c1ccccc1.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JWBBFZWEMVNVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7.HI/c1-5-26(6-2)14-10-11-17(3)24-20(21-4)22-15-19-25-23-16-27(19)18-12-8-7-9-13-18;/h7-9,12-13,16-17H,5-6,10-11,14-15H2,1-4H3,(H2,21,22,24);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.45 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110999308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).