N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C25H35IN6O — CID 111724218

IUPACN-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C25H34N6O.HI/c1-2-26-25(31-15-12-22(20-31)21-8-4-3-5-9-21)28-14-11-24(32)30-18-16-29(17-19-30)23-10-6-7-13-27-23;/h3-10,13,22H,2,11-12,14-20H2,1H3,(H,26,28);1H
InChIKeyGNSGCNLWRNKHEQ-UHFFFAOYSA-N
MW562.50 g/mol
LogP3.19
Rot. Bonds6

About N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111724218) has the molecular formula C25H35IN6O and a molecular weight of 562.50 g/mol. Its IUPAC name is N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111724218
Molecular FormulaC25H35IN6O
Molecular Weight562.50 g/mol
Exact Mass562.19
IUPAC NameN-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C25H34N6O.HI/c1-2-26-25(31-15-12-22(20-31)21-8-4-3-5-9-21)28-14-11-24(32)30-18-16-29(17-19-30)23-10-6-7-13-27-23;/h3-10,13,22H,2,11-12,14-20H2,1H3,(H,26,28);1H
InChIKeyGNSGCNLWRNKHEQ-UHFFFAOYSA-N
XLogP3.19
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 53.19
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

3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111722793
N-cyclohexyl-3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 111723766
N-ethyl-3-phenyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111723605
N-[2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111220774
1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110951101
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135562
ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate
CID 111723371
methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376
N-cyclopropyl-4-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]butanamide
CID 111219601
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111868023

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111724218) is N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GNSGCNLWRNKHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O.HI/c1-2-26-25(31-15-12-22(20-31)21-8-4-3-5-9-21)28-14-11-24(32)30-18-16-29(17-19-30)23-10-6-7-13-27-23;/h3-10,13,22H,2,11-12,14-20H2,1H3,(H,26,28);1H.
What are the key properties of N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 562.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111724218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).