N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C24H42IN5O2 — CID 111746252

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(c2ccccc2)CC1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C24H41N5O2.HI/c1-4-25-24(29-11-10-22(19-29)20-31-17-16-30-3)26-18-21(2)27-12-14-28(15-13-27)23-8-6-5-7-9-23;/h5-9,21-22H,4,10-20H2,1-3H3,(H,25,26);1H
InChIKeyBILMYDSVZKZZAB-UHFFFAOYSA-N
MW559.54 g/mol
LogP2.77
Rot. Bonds10

About N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746252) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111746252
Molecular FormulaC24H42IN5O2
Molecular Weight559.54 g/mol
Exact Mass559.24
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(c2ccccc2)CC1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C24H41N5O2.HI/c1-4-25-24(29-11-10-22(19-29)20-31-17-16-30-3)26-18-21(2)27-12-14-28(15-13-27)23-8-6-5-7-9-23;/h5-9,21-22H,4,10-20H2,1-3H3,(H,25,26);1H
InChIKeyBILMYDSVZKZZAB-UHFFFAOYSA-N
XLogP2.77
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 52.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747036
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745834
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746658
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111745714
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboximidamide
CID 111746631
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(3-methyl-2-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747365
N-ethyl-3-morpholin-4-yl-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111726513
N-ethyl-3-(methoxymethyl)-N'-(2-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735704
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746635
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960866
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111741274

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111746252) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)N1CCN(c2ccccc2)CC1)N1CCC(COCCOC)C1.I.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BILMYDSVZKZZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-4-25-24(29-11-10-22(19-29)20-31-17-16-30-3)26-18-21(2)27-12-14-28(15-13-27)23-8-6-5-7-9-23;/h5-9,21-22H,4,10-20H2,1-3H3,(H,25,26);1H.
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).