2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine

C17H31N7 — CID 111018155

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC1CCN(CCC)CC1
InChIInChI=1S/C17H31N7/c1-5-9-18-17(19-13-16-22-21-14(3)23(16)4)20-15-7-11-24(10-6-2)12-8-15/h5,15H,1,6-13H2,2-4H3,(H2,18,19,20)
InChIKeyNUQKTQZEFKKFRC-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.22
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018155) has the molecular formula C17H31N7 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018155
Molecular FormulaC17H31N7
Molecular Weight333.48 g/mol
Exact Mass333.26
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC1CCN(CCC)CC1
InChIInChI=1S/C17H31N7/c1-5-9-18-17(19-13-16-22-21-14(3)23(16)4)20-15-7-11-24(10-6-2)12-8-15/h5,15H,1,6-13H2,2-4H3,(H2,18,19,20)
InChIKeyNUQKTQZEFKKFRC-UHFFFAOYSA-N
XLogP1.22
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.22
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763766
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 109387310
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111922607
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111415246
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 110944348
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318836
ethyl 4-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329703
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111240746
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111568750
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-2,2-diethylcyclobutyl)-3-prop-2-enylguanidine
CID 109390476
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111316196

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111018155) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine is C=CCN/C(=N\Cc1nnc(C)n1C)NC1CCN(CCC)CC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is NUQKTQZEFKKFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7/c1-5-9-18-17(19-13-16-22-21-14(3)23(16)4)20-15-7-11-24(10-6-2)12-8-15/h5,15H,1,6-13H2,2-4H3,(H2,18,19,20).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 333.48 g/mol, XLogP of 1.22, 7 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-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).