N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide

C21H35N5O — CID 111731951

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESCCN1CCN(CCN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C21H35N5O/c1-4-24-13-15-25(16-14-24)12-10-23-21(22-2)26-11-9-19(17-26)18-5-7-20(27-3)8-6-18/h5-8,19H,4,9-17H2,1-3H3,(H,22,23)
InChIKeyKOTXJIZYRRGIRI-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.70
Rot. Bonds6

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide

N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111731951) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111731951
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESCCN1CCN(CCN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C21H35N5O/c1-4-24-13-15-25(16-14-24)12-10-23-21(22-2)26-11-9-19(17-26)18-5-7-20(27-3)8-6-18/h5-8,19H,4,9-17H2,1-3H3,(H,22,23)
InChIKeyKOTXJIZYRRGIRI-UHFFFAOYSA-N
XLogP1.70
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.70
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'}

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Related Compounds

3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731918
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731410
N-(5-methoxypentyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731444
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700
3-(4-methoxyphenyl)-N'-methyl-N-[2-(oxolan-2-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111731377
methyl 5-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111732242
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731547
3-(4-methoxyphenyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]pyrrolidine-1-carboximidamide
CID 111731433
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111732077

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111731951) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide is CCN1CCN(CCN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is KOTXJIZYRRGIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-4-24-13-15-25(16-14-24)12-10-23-21(22-2)26-11-9-19(17-26)18-5-7-20(27-3)8-6-18/h5-8,19H,4,9-17H2,1-3H3,(H,22,23).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 373.55 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111731951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).