N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C20H33IN4O — CID 111731918

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-23-11-9-16(14-23)13-22-20(21-2)24-12-10-18(15-24)17-5-7-19(25-3)8-6-17;/h5-8,16,18H,4,9-15H2,1-3H3,(H,21,22);1H
InChIKeyOZSKHSOJMLNQBL-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.02
Rot. Bonds5

About N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111731918) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111731918
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-23-11-9-16(14-23)13-22-20(21-2)24-12-10-18(15-24)17-5-7-19(25-3)8-6-17;/h5-8,16,18H,4,9-15H2,1-3H3,(H,21,22);1H
InChIKeyOZSKHSOJMLNQBL-UHFFFAOYSA-N
XLogP3.02
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731951
3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111732113
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731568
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
N'-methyl-3-phenyl-N-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723824
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731470
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731410
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731203
N-(5-methoxypentyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731444

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111731918) is N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is CCN1CCC(CN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)C1.I.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OZSKHSOJMLNQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-4-23-11-9-16(14-23)13-22-20(21-2)24-12-10-18(15-24)17-5-7-19(25-3)8-6-17;/h5-8,16,18H,4,9-15H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111731918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).