N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C23H33N7O2 — CID 109434905

IUPACN'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(OC2CCC(C)CC2)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H33N7O2/c1-17-4-6-20(7-5-17)32-21-12-18(8-9-25-21)13-26-23(24-2)29-10-11-30(22(31)16-29)19-14-27-28(3)15-19/h8-9,12,14-15,17,20H,4-7,10-11,13,16H2,1-3H3,(H,24,26)
InChIKeySADVPHRIZBFLRI-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.20
Rot. Bonds5

About N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109434905) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109434905
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC NameN'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(OC2CCC(C)CC2)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H33N7O2/c1-17-4-6-20(7-5-17)32-21-12-18(8-9-25-21)13-26-23(24-2)29-10-11-30(22(31)16-29)19-14-27-28(3)15-19/h8-9,12,14-15,17,20H,4-7,10-11,13,16H2,1-3H3,(H,24,26)
InChIKeySADVPHRIZBFLRI-UHFFFAOYSA-N
XLogP2.20
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.20
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'}

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Related Compounds

N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432676
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109435087
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433870
N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435371
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433150
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434556
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433448
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435965
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434007
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432590

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109434905) is N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCc1ccnc(OC2CCC(C)CC2)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is SADVPHRIZBFLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-17-4-6-20(7-5-17)32-21-12-18(8-9-25-21)13-26-23(24-2)29-10-11-30(22(31)16-29)19-14-27-28(3)15-19/h8-9,12,14-15,17,20H,4-7,10-11,13,16H2,1-3H3,(H,24,26).
What are the key properties of N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 439.56 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).