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

C16H31N7 — CID 111320572

IUPAC1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C16H31N7/c1-5-17-15(18-11-14-21-20-13-22(14)4)19-12-16(2,3)23-9-7-6-8-10-23/h13H,5-12H2,1-4H3,(H2,17,18,19)
InChIKeyROMIPIGQPYFYTQ-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.13
Rot. Bonds6

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

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111320572) has the molecular formula C16H31N7 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111320572
Molecular FormulaC16H31N7
Molecular Weight321.47 g/mol
Exact Mass321.26
IUPAC Name1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C16H31N7/c1-5-17-15(18-11-14-21-20-13-22(14)4)19-12-16(2,3)23-9-7-6-8-10-23/h13H,5-12H2,1-4H3,(H2,17,18,19)
InChIKeyROMIPIGQPYFYTQ-UHFFFAOYSA-N
XLogP1.13
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111321221
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109465037
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111320616
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111832837
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111320116
4-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111320298
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111321094
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111515556
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111515570
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320580
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111775009

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111320572) is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1C)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is ROMIPIGQPYFYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7/c1-5-17-15(18-11-14-21-20-13-22(14)4)19-12-16(2,3)23-9-7-6-8-10-23/h13H,5-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 321.47 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111320572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).