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

C19H28N6O — CID 111020117

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESC/N=C(/NCc1nnc2n1CCC2)NCC(C)COCc1ccccc1
InChIInChI=1S/C19H28N6O/c1-15(13-26-14-16-7-4-3-5-8-16)11-21-19(20-2)22-12-18-24-23-17-9-6-10-25(17)18/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,20,21,22)
InChIKeyUNSTTZDTJCTIIJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.74
Rot. Bonds8

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (PubChem CID 111020117) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
PubChem CID111020117
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESC/N=C(/NCc1nnc2n1CCC2)NCC(C)COCc1ccccc1
InChIInChI=1S/C19H28N6O/c1-15(13-26-14-16-7-4-3-5-8-16)11-21-19(20-2)22-12-18-24-23-17-9-6-10-25(17)18/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,20,21,22)
InChIKeyUNSTTZDTJCTIIJ-UHFFFAOYSA-N
XLogP1.74
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.74
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

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
1-(2,3-diphenylpropyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109389587
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111020400
2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111179008
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111501856
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111020303
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111020529
2-methyl-1-(4-phenylbutan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111172458
2-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111180132
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501853
1-(cyclopropylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111020585

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 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) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is C/N=C(/NCc1nnc2n1CCC2)NCC(C)COCc1ccccc1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The InChIKey is UNSTTZDTJCTIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-15(13-26-14-16-7-4-3-5-8-16)11-21-19(20-2)22-12-18-24-23-17-9-6-10-25(17)18/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine has a molecular weight of 356.47 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 111020117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).