N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide

C23H30N6O — CID 110961657

IUPACN'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H30N6O/c1-24-23(28-15-13-27(14-16-28)20-5-3-2-4-6-20)26-17-19-7-9-21(10-8-19)29-12-11-25-22(30)18-29/h2-10H,11-18H2,1H3,(H,24,26)(H,25,30)
InChIKeyOYCLOCVQQGLOAJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.52
Rot. Bonds4

About N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide

N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide (PubChem CID 110961657) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
PubChem CID110961657
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC NameN'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H30N6O/c1-24-23(28-15-13-27(14-16-28)20-5-3-2-4-6-20)26-17-19-7-9-21(10-8-19)29-12-11-25-22(30)18-29/h2-10H,11-18H2,1H3,(H,24,26)(H,25,30)
InChIKeyOYCLOCVQQGLOAJ-UHFFFAOYSA-N
XLogP1.52
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723687
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167040
N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961658
N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739401
1-(2,2-diphenylethyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111356831
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961650
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide (CID 110961657) is N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
The InChIKey is OYCLOCVQQGLOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-24-23(28-15-13-27(14-16-28)20-5-3-2-4-6-20)26-17-19-7-9-21(10-8-19)29-12-11-25-22(30)18-29/h2-10H,11-18H2,1H3,(H,24,26)(H,25,30).
What are the key properties of N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide has a molecular weight of 406.53 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 110961657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).