1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

C18H28N8 — CID 111707063

IUPAC1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCc1ncnn1C
InChIInChI=1S/C18H28N8/c1-3-19-18(22-13-17-23-14-24-25(17)2)21-12-15-7-8-20-16(11-15)26-9-5-4-6-10-26/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H2,19,21,22)
InChIKeyRIZCBLBYFXRUFP-UHFFFAOYSA-N
MW356.48 g/mol
LogP1.46
Rot. Bonds6

About 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111707063) has the molecular formula C18H28N8 and a molecular weight of 356.48 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111707063
Molecular FormulaC18H28N8
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC Name1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCc1ncnn1C
InChIInChI=1S/C18H28N8/c1-3-19-18(22-13-17-23-14-24-25(17)2)21-12-15-7-8-20-16(11-15)26-9-5-4-6-10-26/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H2,19,21,22)
InChIKeyRIZCBLBYFXRUFP-UHFFFAOYSA-N
XLogP1.46
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708445
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011
1-butan-2-yl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946018
1-ethyl-3-(3-methylbutyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110979307
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111181331
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111173915
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111899679
1-ethyl-3-pentyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111128304

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111707063) is 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCc1ncnn1C.
What is the InChIKey of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is RIZCBLBYFXRUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8/c1-3-19-18(22-13-17-23-14-24-25(17)2)21-12-15-7-8-20-16(11-15)26-9-5-4-6-10-26/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 356.48 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111707063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).