N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide

C15H28IN7O — CID 111020318

IUPACN-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C15H27N7O.HI/c1-5-16-14(18-10-13(23)19-15(2,3)4)17-9-12-21-20-11-7-6-8-22(11)12;/h5-10H2,1-4H3,(H,19,23)(H2,16,17,18);1H
InChIKeyUBYZXZIHATXGJO-UHFFFAOYSA-N
MW449.34 g/mol
LogP0.81
Rot. Bonds5

About N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111020318) has the molecular formula C15H28IN7O and a molecular weight of 449.34 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111020318
Molecular FormulaC15H28IN7O
Molecular Weight449.34 g/mol
Exact Mass449.14
IUPAC NameN-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C15H27N7O.HI/c1-5-16-14(18-10-13(23)19-15(2,3)4)17-9-12-21-20-11-7-6-8-22(11)12;/h5-10H2,1-4H3,(H,19,23)(H2,16,17,18);1H
InChIKeyUBYZXZIHATXGJO-UHFFFAOYSA-N
XLogP0.81
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

tert-butyl N-[3-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111020632
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778308
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109469102
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111020209
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111611512
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111579568
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559917
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-(2-cycloheptyloxyethyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 75423828
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111892308
1-ethyl-3-(2-methylsulfanylethyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111343803
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111020449

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111020318) is N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide is CCN/C(=N\Cc1nnc2n1CCC2)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is UBYZXZIHATXGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O.HI/c1-5-16-14(18-10-13(23)19-15(2,3)4)17-9-12-21-20-11-7-6-8-22(11)12;/h5-10H2,1-4H3,(H,19,23)(H2,16,17,18);1H.
What are the key properties of N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111020318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).