2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine

C20H37N7O — CID 111020601

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC(C(CC)CC)N1CCOCC1
InChIInChI=1S/C20H37N7O/c1-4-16(5-2)17(26-10-12-28-13-11-26)14-22-20(21-6-3)23-15-19-25-24-18-8-7-9-27(18)19/h16-17H,4-15H2,1-3H3,(H2,21,22,23)
InChIKeyBLKKZQGPIMSUDT-UHFFFAOYSA-N
MW391.56 g/mol
LogP1.42
Rot. Bonds9

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 111020601) has the molecular formula C20H37N7O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID111020601
Molecular FormulaC20H37N7O
Molecular Weight391.56 g/mol
Exact Mass391.31
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC(C(CC)CC)N1CCOCC1
InChIInChI=1S/C20H37N7O/c1-4-16(5-2)17(26-10-12-28-13-11-26)14-22-20(21-6-3)23-15-19-25-24-18-8-7-9-27(18)19/h16-17H,4-15H2,1-3H3,(H2,21,22,23)
InChIKeyBLKKZQGPIMSUDT-UHFFFAOYSA-N
XLogP1.42
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-ethyl-2-morpholin-4-ylpentyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111936290
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110972898
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111657545
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111020449
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111658421
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778308
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111936678
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111020209
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111579568
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931294
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111501862
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109469102

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine (CID 111020601) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine is CCN/C(=N\Cc1nnc2n1CCC2)NCC(C(CC)CC)N1CCOCC1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is BLKKZQGPIMSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O/c1-4-16(5-2)17(26-10-12-28-13-11-26)14-22-20(21-6-3)23-15-19-25-24-18-8-7-9-27(18)19/h16-17H,4-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 391.56 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 111020601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).