1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine

C20H32N8 — CID 111700685

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccc(N2CCC(C)CC2)nc1
InChIInChI=1S/C20H32N8/c1-4-18-26-25-15-28(18)12-9-22-20(21-3)24-14-17-5-6-19(23-13-17)27-10-7-16(2)8-11-27/h5-6,13,15-16H,4,7-12,14H2,1-3H3,(H2,21,22,24)
InChIKeyBWJQKWYTPXDWDH-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.84
Rot. Bonds7

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111700685) has the molecular formula C20H32N8 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111700685
Molecular FormulaC20H32N8
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccc(N2CCC(C)CC2)nc1
InChIInChI=1S/C20H32N8/c1-4-18-26-25-15-28(18)12-9-22-20(21-3)24-14-17-5-6-19(23-13-17)27-10-7-16(2)8-11-27/h5-6,13,15-16H,4,7-12,14H2,1-3H3,(H2,21,22,24)
InChIKeyBWJQKWYTPXDWDH-UHFFFAOYSA-N
XLogP1.84
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.84
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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Launch Full Analysis

Related Compounds

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700693
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699820
1-(3-ethoxypropyl)-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111222259
1-(2-ethylbutyl)-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111891683
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111131703
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111846631
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004546
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701067
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111881818
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394278
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111512515

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111700685) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine is CCc1nncn1CCN/C(=N\C)NCc1ccc(N2CCC(C)CC2)nc1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is BWJQKWYTPXDWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8/c1-4-18-26-25-15-28(18)12-9-22-20(21-3)24-14-17-5-6-19(23-13-17)27-10-7-16(2)8-11-27/h5-6,13,15-16H,4,7-12,14H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 384.53 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111700685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).