1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

C20H25ClN6 — CID 111766831

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1nnc2ccccn12)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H25ClN6/c1-2-22-20(24-13-11-16-7-5-8-17(21)15-16)23-12-6-10-19-26-25-18-9-3-4-14-27(18)19/h3-5,7-9,14-15H,2,6,10-13H2,1H3,(H2,22,23,24)
InChIKeyJPOPPDSCAVPQKP-UHFFFAOYSA-N
MW384.92 g/mol
LogP3.11
Rot. Bonds8

About 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111766831) has the molecular formula C20H25ClN6 and a molecular weight of 384.92 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
PubChem CID111766831
Molecular FormulaC20H25ClN6
Molecular Weight384.92 g/mol
Exact Mass384.18
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1nnc2ccccn12)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H25ClN6/c1-2-22-20(24-13-11-16-7-5-8-17(21)15-16)23-12-6-10-19-26-25-18-9-3-4-14-27(18)19/h3-5,7-9,14-15H,2,6,10-13H2,1H3,(H2,22,23,24)
InChIKeyJPOPPDSCAVPQKP-UHFFFAOYSA-N
XLogP3.11
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.92
LogP ≤ 53.11
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015674
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761862
1-ethyl-3-hexyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111761481
1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111765149
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236
1-ethyl-2-hexyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111160612
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015609
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111574407
1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
2-benzyl-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111758680
1-ethyl-2-(3-methoxypropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 110975960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111766831) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is CCN/C(=N\CCCc1nnc2ccccn12)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The InChIKey is JPOPPDSCAVPQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6/c1-2-22-20(24-13-11-16-7-5-8-17(21)15-16)23-12-6-10-19-26-25-18-9-3-4-14-27(18)19/h3-5,7-9,14-15H,2,6,10-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 384.92 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111766831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).