ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C15H26IN7O2 — CID 111162597

IUPACethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N\C)NCc2nnc3n2CCC3)CC1.I
InChIInChI=1S/C15H25N7O2.HI/c1-3-24-15(23)21-9-7-20(8-10-21)14(16-2)17-11-13-19-18-12-5-4-6-22(12)13;/h3-11H2,1-2H3,(H,16,17);1H
InChIKeyMYKBHGIVYUBAKN-UHFFFAOYSA-N
MW463.32 g/mol
LogP0.69
Rot. Bonds3

About ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111162597) has the molecular formula C15H26IN7O2 and a molecular weight of 463.32 g/mol. Its IUPAC name is ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111162597
Molecular FormulaC15H26IN7O2
Molecular Weight463.32 g/mol
Exact Mass463.12
IUPAC Nameethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N\C)NCc2nnc3n2CCC3)CC1.I
InChIInChI=1S/C15H25N7O2.HI/c1-3-24-15(23)21-9-7-20(8-10-21)14(16-2)17-11-13-19-18-12-5-4-6-22(12)13;/h3-11H2,1-2H3,(H,16,17);1H
InChIKeyMYKBHGIVYUBAKN-UHFFFAOYSA-N
XLogP0.69
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164036
ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162740
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143399
4-(furan-2-carbonyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111167084
4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111168108
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488717
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269368
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143013
N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733014
ethyl 4-[N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164274
4-(3-chlorophenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186712
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264354

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111162597) is ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N\C)NCc2nnc3n2CCC3)CC1.I.
What is the InChIKey of ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is MYKBHGIVYUBAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O2.HI/c1-3-24-15(23)21-9-7-20(8-10-21)14(16-2)17-11-13-19-18-12-5-4-6-22(12)13;/h3-11H2,1-2H3,(H,16,17);1H.
What are the key properties of ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 463.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111162597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).