N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C17H30IN7O2 — CID 111302476

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H29N7O2.HI/c1-4-18-17(19-12-15-21-20-13(2)22(15)3)24-9-7-23(8-10-24)16(25)14-6-5-11-26-14;/h14H,4-12H2,1-3H3,(H,18,19);1H
InChIKeyTWBAPZBVLXUPJF-UHFFFAOYSA-N
MW491.38 g/mol
LogP0.53
Rot. Bonds4

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302476) has the molecular formula C17H30IN7O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111302476
Molecular FormulaC17H30IN7O2
Molecular Weight491.38 g/mol
Exact Mass491.15
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H29N7O2.HI/c1-4-18-17(19-12-15-21-20-13(2)22(15)3)24-9-7-23(8-10-24)16(25)14-6-5-11-26-14;/h14H,4-12H2,1-3H3,(H,18,19);1H
InChIKeyTWBAPZBVLXUPJF-UHFFFAOYSA-N
XLogP0.53
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 50.53
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

N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301311
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301686
N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301280
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302407
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
ethyl 4-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163392
N-ethyl-N'-[2-(2-methylimidazol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131895
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302633
N'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984312
N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300766
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300277

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302476) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is TWBAPZBVLXUPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O2.HI/c1-4-18-17(19-12-15-21-20-13(2)22(15)3)24-9-7-23(8-10-24)16(25)14-6-5-11-26-14;/h14H,4-12H2,1-3H3,(H,18,19);1H.
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).