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

C23H39N5O — CID 111731547

IUPACN-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H39N5O/c1-5-24-23(25-17-19(3)27-15-13-26(6-2)14-16-27)28-12-11-21(18-28)20-7-9-22(29-4)10-8-20/h7-10,19,21H,5-6,11-18H2,1-4H3,(H,24,25)
InChIKeyGHDMMHQTKGZNGD-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.48
Rot. Bonds7

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

N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide (PubChem CID 111731547) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
PubChem CID111731547
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC NameN-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H39N5O/c1-5-24-23(25-17-19(3)27-15-13-26(6-2)14-16-27)28-12-11-21(18-28)20-7-9-22(29-4)10-8-20/h7-10,19,21H,5-6,11-18H2,1-4H3,(H,24,25)
InChIKeyGHDMMHQTKGZNGD-UHFFFAOYSA-N
XLogP2.48
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.48
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

N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731845
N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731951
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145103
N-ethyl-3-(4-methoxyphenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731122
N-ethyl-3-(4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111731155
N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111732142
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731132
N-ethyl-3-(4-methoxyphenyl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111732127
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731973
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009
N-ethyl-3-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)pyrrolidine-1-carboximidamide
CID 111731125

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide (CID 111731547) is N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(C)N1CCN(CC)CC1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The InChIKey is GHDMMHQTKGZNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-5-24-23(25-17-19(3)27-15-13-26(6-2)14-16-27)28-12-11-21(18-28)20-7-9-22(29-4)10-8-20/h7-10,19,21H,5-6,11-18H2,1-4H3,(H,24,25).
What are the key properties of N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide has a molecular weight of 401.60 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111731547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).