2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C16H24Cl2N8 — CID 111698502

IUPAC2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCNc1ncc(Cl)cc1Cl)NCCn1cnnc1CC
InChIInChI=1S/C16H24Cl2N8/c1-3-14-25-24-11-26(14)8-7-22-16(19-4-2)21-6-5-20-15-13(18)9-12(17)10-23-15/h9-11H,3-8H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyFWBQQZJQYBQMNM-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.21
Rot. Bonds9

About 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111698502) has the molecular formula C16H24Cl2N8 and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111698502
Molecular FormulaC16H24Cl2N8
Molecular Weight399.33 g/mol
Exact Mass398.15
IUPAC Name2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCNc1ncc(Cl)cc1Cl)NCCn1cnnc1CC
InChIInChI=1S/C16H24Cl2N8/c1-3-14-25-24-11-26(14)8-7-22-16(19-4-2)21-6-5-20-15-13(18)9-12(17)10-23-15/h9-11H,3-8H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyFWBQQZJQYBQMNM-UHFFFAOYSA-N
XLogP2.21
TPSA92.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111698502) is 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\CCNc1ncc(Cl)cc1Cl)NCCn1cnnc1CC.
What is the InChIKey of 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is FWBQQZJQYBQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N8/c1-3-14-25-24-11-26(14)8-7-22-16(19-4-2)21-6-5-20-15-13(18)9-12(17)10-23-15/h9-11H,3-8H2,1-2H3,(H,20,23)(H2,19,21,22).
What are the key properties of 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 399.33 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111698502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).