1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine

C18H33N7 — CID 111513650

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\NCCn1cnnc1CC)NCC1CCCN1CC
InChIInChI=1S/C18H33N7/c1-5-17-23-22-14-25(17)11-9-19-18(20-12-15(3)4)21-13-16-8-7-10-24(16)6-2/h14,16H,3,5-13H2,1-2,4H3,(H2,19,20,21)
InChIKeyPXZBZABEPILPRF-UHFFFAOYSA-N
MW347.51 g/mol
LogP1.44
Rot. Bonds9

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111513650) has the molecular formula C18H33N7 and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111513650
Molecular FormulaC18H33N7
Molecular Weight347.51 g/mol
Exact Mass347.28
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\NCCn1cnnc1CC)NCC1CCCN1CC
InChIInChI=1S/C18H33N7/c1-5-17-23-22-14-25(17)11-9-19-18(20-12-15(3)4)21-13-16-8-7-10-24(16)6-2/h14,16H,3,5-13H2,1-2,4H3,(H2,19,20,21)
InChIKeyPXZBZABEPILPRF-UHFFFAOYSA-N
XLogP1.44
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.44
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494143
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methoxyethyl)guanidine
CID 111491824
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine;hydroiodide
CID 111510335
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510577
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065950
2-[(1-butylpiperidin-2-yl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700472
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518104
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111511984
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111518004
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
CID 111698727
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methylcyclohexyl)methyl]guanidine
CID 111700513

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine (CID 111513650) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\NCCn1cnnc1CC)NCC1CCCN1CC.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is PXZBZABEPILPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7/c1-5-17-23-22-14-25(17)11-9-19-18(20-12-15(3)4)21-13-16-8-7-10-24(16)6-2/h14,16H,3,5-13H2,1-2,4H3,(H2,19,20,21).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 347.51 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111513650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).