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

C20H38IN5O2 — CID 111300710

IUPACN-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCN(C(=O)C3CCCO3)CC2)C1.I
InChIInChI=1S/C20H37N5O2.HI/c1-3-8-23-9-7-17(16-23)15-22-20(21-4-2)25-12-10-24(11-13-25)19(26)18-6-5-14-27-18;/h17-18H,3-16H2,1-2H3,(H,21,22);1H
InChIKeyXRGFTVSVHSZKFM-UHFFFAOYSA-N
MW507.46 g/mol
LogP1.62
Rot. Bonds6

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

N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300710) has the molecular formula C20H38IN5O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111300710
Molecular FormulaC20H38IN5O2
Molecular Weight507.46 g/mol
Exact Mass507.21
IUPAC NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCN(C(=O)C3CCCO3)CC2)C1.I
InChIInChI=1S/C20H37N5O2.HI/c1-3-8-23-9-7-17(16-23)15-22-20(21-4-2)25-12-10-24(11-13-25)19(26)18-6-5-14-27-18;/h17-18H,3-16H2,1-2H3,(H,21,22);1H
InChIKeyXRGFTVSVHSZKFM-UHFFFAOYSA-N
XLogP1.62
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 51.62
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'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300909
4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962488
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131869
ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164014
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302687
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964090
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984312
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300729
N'-(2-butoxyethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302935
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 110964091

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111300710) is N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCCN1CCC(C/N=C(\NCC)N2CCN(C(=O)C3CCCO3)CC2)C1.I.
What is the InChIKey of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XRGFTVSVHSZKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2.HI/c1-3-8-23-9-7-17(16-23)15-22-20(21-4-2)25-12-10-24(11-13-25)19(26)18-6-5-14-27-18;/h17-18H,3-16H2,1-2H3,(H,21,22);1H.
What are the key properties of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 1.62, 6 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'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).