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

C20H30N6O — CID 111020119

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC(C)COCc1ccccc1
InChIInChI=1S/C20H30N6O/c1-3-21-20(23-13-19-25-24-18-10-7-11-26(18)19)22-12-16(2)14-27-15-17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,21,22,23)
InChIKeySJXWIQOCFDCQBL-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.13
Rot. Bonds9

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

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (PubChem CID 111020119) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
PubChem CID111020119
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC(C)COCc1ccccc1
InChIInChI=1S/C20H30N6O/c1-3-21-20(23-13-19-25-24-18-10-7-11-26(18)19)22-12-16(2)14-27-15-17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,21,22,23)
InChIKeySJXWIQOCFDCQBL-UHFFFAOYSA-N
XLogP2.13
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.13
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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111020117
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-methyl-3-phenylmethoxypropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013575
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111020206
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111678618
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine
CID 111582894
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111011139
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111011138
1-(3,3-diphenylpropyl)-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111233705
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111020392
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
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111020292

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-(2-methyl-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (CID 111020119) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)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-(2-methyl-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is CCN/C(=N\Cc1nnc2n1CCC2)NCC(C)COCc1ccccc1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The InChIKey is SJXWIQOCFDCQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-3-21-20(23-13-19-25-24-18-10-7-11-26(18)19)22-12-16(2)14-27-15-17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(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-(2-methyl-3-phenylmethoxypropyl)guanidine?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine has a molecular weight of 370.50 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-methyl-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 111020119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).