4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide

C18H27IN4O3 — CID 119152916

IUPAC4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(O)c1ccccc1OC)N1CCN(C2CC2)C(=O)C1.I
InChIInChI=1S/C18H26N4O3.HI/c1-19-18(21-9-10-22(13-7-8-13)17(24)12-21)20-11-15(23)14-5-3-4-6-16(14)25-2;/h3-6,13,15,23H,7-12H2,1-2H3,(H,19,20);1H
InChIKeyFQACMECHTHBGLW-UHFFFAOYSA-N
MW474.34 g/mol
LogP1.23
Rot. Bonds5

About 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide

4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 119152916) has the molecular formula C18H27IN4O3 and a molecular weight of 474.34 g/mol. Its IUPAC name is 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID119152916
Molecular FormulaC18H27IN4O3
Molecular Weight474.34 g/mol
Exact Mass474.11
IUPAC Name4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(O)c1ccccc1OC)N1CCN(C2CC2)C(=O)C1.I
InChIInChI=1S/C18H26N4O3.HI/c1-19-18(21-9-10-22(13-7-8-13)17(24)12-21)20-11-15(23)14-5-3-4-6-16(14)25-2;/h3-6,13,15,23H,7-12H2,1-2H3,(H,19,20);1H
InChIKeyFQACMECHTHBGLW-UHFFFAOYSA-N
XLogP1.23
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenyl)-2-hydroxyethyl]-4-cyclopropyl-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119152887
4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119152873
4-cyclopropyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119155428
4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119157230
4-cyclopropyl-N'-methyl-N-[(1-methylcyclopropyl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119162701
N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435489
4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119160848
4-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119156477
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735460
N-[2-(2-methoxyphenyl)propyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144622
2-(cyclopropylmethylamino)-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119730492
3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119152784

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 119152916) is 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(O)c1ccccc1OC)N1CCN(C2CC2)C(=O)C1.I.
What is the InChIKey of 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is FQACMECHTHBGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.HI/c1-19-18(21-9-10-22(13-7-8-13)17(24)12-21)20-11-15(23)14-5-3-4-6-16(14)25-2;/h3-6,13,15,23H,7-12H2,1-2H3,(H,19,20);1H.
What are the key properties of 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide?
4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 474.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119152916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).