2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C16H31N7 — CID 111705623

IUPAC2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(C)(C)N1CCCC(C)C1
InChIInChI=1S/C16H31N7/c1-13-7-6-8-23(10-13)16(2,3)11-19-15(17-4)18-9-14-20-12-21-22(14)5/h12-13H,6-11H2,1-5H3,(H2,17,18,19)
InChIKeyJZMIVOXWCRGGHU-UHFFFAOYSA-N
MW321.47 g/mol
LogP0.99
Rot. Bonds5

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

2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111705623) has the molecular formula C16H31N7 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111705623
Molecular FormulaC16H31N7
Molecular Weight321.47 g/mol
Exact Mass321.26
IUPAC Name2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(C)(C)N1CCCC(C)C1
InChIInChI=1S/C16H31N7/c1-13-7-6-8-23(10-13)16(2,3)11-19-15(17-4)18-9-14-20-12-21-22(14)5/h12-13H,6-11H2,1-5H3,(H2,17,18,19)
InChIKeyJZMIVOXWCRGGHU-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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

2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586361
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705941
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111607295
1,2-dimethyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 86777122
2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708213
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616956
1-(2-cyclohexylethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111704983
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111705139
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707395
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706834
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934768

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111705623) is 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1ncnn1C)NCC(C)(C)N1CCCC(C)C1.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is JZMIVOXWCRGGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7/c1-13-7-6-8-23(10-13)16(2,3)11-19-15(17-4)18-9-14-20-12-21-22(14)5/h12-13H,6-11H2,1-5H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 321.47 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111705623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).