2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C16H31N7 — CID 111318836

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)NC1CCN(C(C)C)CC1
InChIInChI=1S/C16H31N7/c1-6-17-16(18-11-15-21-20-13(4)22(15)5)19-14-7-9-23(10-8-14)12(2)3/h12,14H,6-11H2,1-5H3,(H2,17,18,19)
InChIKeyOUOYAJPHRHMUSK-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.05
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111318836) has the molecular formula C16H31N7 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111318836
Molecular FormulaC16H31N7
Molecular Weight321.47 g/mol
Exact Mass321.26
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)NC1CCN(C(C)C)CC1
InChIInChI=1S/C16H31N7/c1-6-17-16(18-11-15-21-20-13(4)22(15)5)19-14-7-9-23(10-8-14)12(2)3/h12,14H,6-11H2,1-5H3,(H2,17,18,19)
InChIKeyOUOYAJPHRHMUSK-UHFFFAOYSA-N
XLogP1.05
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.05
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

ethyl 4-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329703
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861446
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111317514
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111317513
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317635
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119129801
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111937336
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111937337
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018155
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111318836) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1nnc(C)n1C)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is OUOYAJPHRHMUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7/c1-6-17-16(18-11-15-21-20-13(4)22(15)5)19-14-7-9-23(10-8-14)12(2)3/h12,14H,6-11H2,1-5H3,(H2,17,18,19).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 321.47 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111318836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).