3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine

C17H27N7 — CID 119158251

IUPAC3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCc2nnc(C)n2C1)N(C)Cc1ccc[nH]1
InChIInChI=1S/C17H27N7/c1-4-18-17(23(3)12-15-6-5-9-19-15)20-10-14-7-8-16-22-21-13(2)24(16)11-14/h5-6,9,14,19H,4,7-8,10-12H2,1-3H3,(H,18,20)
InChIKeyHBMFVQSDHUHOPK-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.57
Rot. Bonds5

About 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine

3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine (PubChem CID 119158251) has the molecular formula C17H27N7 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine
PubChem CID119158251
Molecular FormulaC17H27N7
Molecular Weight329.45 g/mol
Exact Mass329.23
IUPAC Name3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCc2nnc(C)n2C1)N(C)Cc1ccc[nH]1
InChIInChI=1S/C17H27N7/c1-4-18-17(23(3)12-15-6-5-9-19-15)20-10-14-7-8-16-22-21-13(2)24(16)11-14/h5-6,9,14,19H,4,7-8,10-12H2,1-3H3,(H,18,20)
InChIKeyHBMFVQSDHUHOPK-UHFFFAOYSA-N
XLogP1.57
TPSA74.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158209
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 119157745
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119157741
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119157901
4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
CID 119157751
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119157922
1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119158957
2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine
CID 119147141
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide
CID 119159170
N-ethyl-4-(2-methylpropanoyl)-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
CID 119158019
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119158734
1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158497

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine (CID 119158251) is 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine is CCN/C(=N\CC1CCc2nnc(C)n2C1)N(C)Cc1ccc[nH]1.
What is the InChIKey of 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine?
The InChIKey is HBMFVQSDHUHOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7/c1-4-18-17(23(3)12-15-6-5-9-19-15)20-10-14-7-8-16-22-21-13(2)24(16)11-14/h5-6,9,14,19H,4,7-8,10-12H2,1-3H3,(H,18,20).
What are the key properties of 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine?
3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine has a molecular weight of 329.45 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine is sourced from PubChem (CID 119158251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).