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

C19H28N6O — CID 111274893

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C19H28N6O/c1-4-20-19(21-13-18-23-22-17-7-6-12-25(17)18)24(3)14-15-8-10-16(11-9-15)26-5-2/h8-11H,4-7,12-14H2,1-3H3,(H,20,21)
InChIKeyGQORDPLCZXXQCB-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.22
Rot. Bonds7

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

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine (PubChem CID 111274893) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
PubChem CID111274893
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C19H28N6O/c1-4-20-19(21-13-18-23-22-17-7-6-12-25(17)18)24(3)14-15-8-10-16(11-9-15)26-5-2/h8-11H,4-7,12-14H2,1-3H3,(H,20,21)
InChIKeyGQORDPLCZXXQCB-UHFFFAOYSA-N
XLogP2.22
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111283106
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111274978
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111293913
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111299205
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111306277
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285391
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111306240
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281518
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111287002
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 111275016
1-butyl-3-ethyl-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111159853
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421898

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-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine (CID 111274893) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine is CCN/C(=N\Cc1nnc2n1CCC2)N(C)Cc1ccc(OCC)cc1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The InChIKey is GQORDPLCZXXQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-4-20-19(21-13-18-23-22-17-7-6-12-25(17)18)24(3)14-15-8-10-16(11-9-15)26-5-2/h8-11H,4-7,12-14H2,1-3H3,(H,20,21).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine has a molecular weight of 356.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 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-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111274893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).