N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C17H27IN4O2S — CID 111300696

IUPACN-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H26N4O2S.HI/c1-2-18-17(19-12-14-5-11-24-13-14)21-8-6-20(7-9-21)16(22)15-4-3-10-23-15;/h5,11,13,15H,2-4,6-10,12H2,1H3,(H,18,19);1H
InChIKeyKVEHPXYOIKLMSO-UHFFFAOYSA-N
MW478.40 g/mol
LogP2.15
Rot. Bonds4

About N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300696) has the molecular formula C17H27IN4O2S and a molecular weight of 478.40 g/mol. Its IUPAC name is N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111300696
Molecular FormulaC17H27IN4O2S
Molecular Weight478.40 g/mol
Exact Mass478.09
IUPAC NameN-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H26N4O2S.HI/c1-2-18-17(19-12-14-5-11-24-13-14)21-8-6-20(7-9-21)16(22)15-4-3-10-23-15;/h5,11,13,15H,2-4,6-10,12H2,1H3,(H,18,19);1H
InChIKeyKVEHPXYOIKLMSO-UHFFFAOYSA-N
XLogP2.15
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301714
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300705
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302633
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302407
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301006
N-ethyl-4-(oxolane-2-carbonyl)-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301120
N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111301702

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111300696) is N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccsc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KVEHPXYOIKLMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S.HI/c1-2-18-17(19-12-14-5-11-24-13-14)21-8-6-20(7-9-21)16(22)15-4-3-10-23-15;/h5,11,13,15H,2-4,6-10,12H2,1H3,(H,18,19);1H.
What are the key properties of N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 478.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).