N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C24H35N7O — CID 109432565

IUPACN'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(Cc2ccc(C)cc2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C24H35N7O/c1-19-4-6-21(7-5-19)16-29-10-8-20(9-11-29)14-26-24(25-2)30-12-13-31(23(32)18-30)22-15-27-28(3)17-22/h4-7,15,17,20H,8-14,16,18H2,1-3H3,(H,25,26)
InChIKeyKTQYNJHZOTXKJF-UHFFFAOYSA-N
MW437.59 g/mol
LogP1.86
Rot. Bonds5

About N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109432565) has the molecular formula C24H35N7O and a molecular weight of 437.59 g/mol. Its IUPAC name is N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109432565
Molecular FormulaC24H35N7O
Molecular Weight437.59 g/mol
Exact Mass437.29
IUPAC NameN'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(Cc2ccc(C)cc2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C24H35N7O/c1-19-4-6-21(7-5-19)16-29-10-8-20(9-11-29)14-26-24(25-2)30-12-13-31(23(32)18-30)22-15-27-28(3)17-22/h4-7,15,17,20H,8-14,16,18H2,1-3H3,(H,25,26)
InChIKeyKTQYNJHZOTXKJF-UHFFFAOYSA-N
XLogP1.86
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109432818
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide
CID 109433139
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435045
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433329
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide
CID 109433829
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 109434947
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109435206

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109432565) is N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC1CCN(Cc2ccc(C)cc2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is KTQYNJHZOTXKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O/c1-19-4-6-21(7-5-19)16-29-10-8-20(9-11-29)14-26-24(25-2)30-12-13-31(23(32)18-30)22-15-27-28(3)17-22/h4-7,15,17,20H,8-14,16,18H2,1-3H3,(H,25,26).
What are the key properties of N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 437.59 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109432565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).