3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide

C25H37N7 — CID 111725647

IUPAC3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C25H37N7/c1-2-26-24(32-15-10-23(21-32)20-22-8-4-3-5-9-22)29-13-7-14-30-16-18-31(19-17-30)25-27-11-6-12-28-25/h3-6,8-9,11-12,23H,2,7,10,13-21H2,1H3,(H,26,29)
InChIKeyYAGCSUXEWFNQIW-UHFFFAOYSA-N
MW435.62 g/mol
LogP2.52
Rot. Bonds8

About 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide

3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111725647) has the molecular formula C25H37N7 and a molecular weight of 435.62 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
PubChem CID111725647
Molecular FormulaC25H37N7
Molecular Weight435.62 g/mol
Exact Mass435.31
IUPAC Name3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C25H37N7/c1-2-26-24(32-15-10-23(21-32)20-22-8-4-3-5-9-22)29-13-7-14-30-16-18-31(19-17-30)25-27-11-6-12-28-25/h3-6,8-9,11-12,23H,2,7,10,13-21H2,1H3,(H,26,29)
InChIKeyYAGCSUXEWFNQIW-UHFFFAOYSA-N
XLogP2.52
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111144704
N-ethyl-3-phenyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111723605
N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111144703
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152641
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206668
1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111724947
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743460
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide (CID 111725647) is 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is YAGCSUXEWFNQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7/c1-2-26-24(32-15-10-23(21-32)20-22-8-4-3-5-9-22)29-13-7-14-30-16-18-31(19-17-30)25-27-11-6-12-28-25/h3-6,8-9,11-12,23H,2,7,10,13-21H2,1H3,(H,26,29).
What are the key properties of 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide?
3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 435.62 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).