N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C23H33IN6O3 — CID 109435374

IUPACN-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1OC1CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C23H32N6O3.HI/c1-24-23(28-10-11-29(22(30)16-28)18-14-26-27(2)15-18)25-13-17-8-9-20(31-3)12-21(17)32-19-6-4-5-7-19;/h8-9,12,14-15,19H,4-7,10-11,13,16H2,1-3H3,(H,24,25);1H
InChIKeyWZJPXNQOJDMWED-UHFFFAOYSA-N
MW568.46 g/mol
LogP2.79
Rot. Bonds6

About N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435374) has the molecular formula C23H33IN6O3 and a molecular weight of 568.46 g/mol. Its IUPAC name is N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109435374
Molecular FormulaC23H33IN6O3
Molecular Weight568.46 g/mol
Exact Mass568.17
IUPAC NameN-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1OC1CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C23H32N6O3.HI/c1-24-23(28-10-11-29(22(30)16-28)18-14-26-27(2)15-18)25-13-17-8-9-20(31-3)12-21(17)32-19-6-4-5-7-19;/h8-9,12,14-15,19H,4-7,10-11,13,16H2,1-3H3,(H,24,25);1H
InChIKeyWZJPXNQOJDMWED-UHFFFAOYSA-N
XLogP2.79
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433870
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433448
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435965
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935
N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432621
N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433976
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 109434947
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432676
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434556
4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide
CID 109435569
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436423

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435374) is N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OC)cc1OC1CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WZJPXNQOJDMWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3.HI/c1-24-23(28-10-11-29(22(30)16-28)18-14-26-27(2)15-18)25-13-17-8-9-20(31-3)12-21(17)32-19-6-4-5-7-19;/h8-9,12,14-15,19H,4-7,10-11,13,16H2,1-3H3,(H,24,25);1H.
What are the key properties of N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 568.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).