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

C17H29IN6O2 — CID 111301280

IUPACN-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H28N6O2.HI/c1-3-18-17(19-13-14-6-7-20-21(14)2)23-10-8-22(9-11-23)16(24)15-5-4-12-25-15;/h6-7,15H,3-5,8-13H2,1-2H3,(H,18,19);1H
InChIKeyTULQGZLTDVBHPG-UHFFFAOYSA-N
MW476.36 g/mol
LogP0.83
Rot. Bonds4

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

N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301280) has the molecular formula C17H29IN6O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111301280
Molecular FormulaC17H29IN6O2
Molecular Weight476.36 g/mol
Exact Mass476.14
IUPAC NameN-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H28N6O2.HI/c1-3-18-17(19-13-14-6-7-20-21(14)2)23-10-8-22(9-11-23)16(24)15-5-4-12-25-15;/h6-7,15H,3-5,8-13H2,1-2H3,(H,18,19);1H
InChIKeyTULQGZLTDVBHPG-UHFFFAOYSA-N
XLogP0.83
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
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

N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302407
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301714
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111300696
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301311
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302476
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302633
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301686
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301006
N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111301702
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301280) is N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnn1C)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is TULQGZLTDVBHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2.HI/c1-3-18-17(19-13-14-6-7-20-21(14)2)23-10-8-22(9-11-23)16(24)15-5-4-12-25-15;/h6-7,15H,3-5,8-13H2,1-2H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).