1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

C18H25IN8 — CID 111705388

IUPAC1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCNc1ccc2ccccc2n1.I
InChIInChI=1S/C18H24N8.HI/c1-3-19-18(22-12-17-23-13-24-26(17)2)21-11-10-20-16-9-8-14-6-4-5-7-15(14)25-16;/h4-9,13H,3,10-12H2,1-2H3,(H,20,25)(H2,19,21,22);1H
InChIKeyPCZQQMSQUYGSKI-UHFFFAOYSA-N
MW480.36 g/mol
LogP2.15
Rot. Bonds7

About 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 111705388) has the molecular formula C18H25IN8 and a molecular weight of 480.36 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
PubChem CID111705388
Molecular FormulaC18H25IN8
Molecular Weight480.36 g/mol
Exact Mass480.12
IUPAC Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCNc1ccc2ccccc2n1.I
InChIInChI=1S/C18H24N8.HI/c1-3-19-18(22-12-17-23-13-24-26(17)2)21-11-10-20-16-9-8-14-6-4-5-7-15(14)25-16;/h4-9,13H,3,10-12H2,1-2H3,(H,20,25)(H2,19,21,22);1H
InChIKeyPCZQQMSQUYGSKI-UHFFFAOYSA-N
XLogP2.15
TPSA92.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 52.15
H-Bond Donors ≤ 53
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-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111904492
1-ethyl-3-[2-(quinolin-2-ylamino)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257215
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 111707164
1,3-diethyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 110926423
1-ethyl-2-(2-morpholin-4-ylethyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111187072
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111605332
tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111706157
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706652
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705260
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide
CID 111706330
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708377

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (CID 111705388) is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCCNc1ccc2ccccc2n1.I.
What is the InChIKey of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The InChIKey is PCZQQMSQUYGSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8.HI/c1-3-19-18(22-12-17-23-13-24-26(17)2)21-11-10-20-16-9-8-14-6-4-5-7-15(14)25-16;/h4-9,13H,3,10-12H2,1-2H3,(H,20,25)(H2,19,21,22);1H.
What are the key properties of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 480.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111705388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).