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

C23H29N5O — CID 111723687

IUPACN'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H29N5O/c1-24-23(28-13-11-20(16-28)19-5-3-2-4-6-19)26-15-18-7-9-21(10-8-18)27-14-12-25-22(29)17-27/h2-10,20H,11-17H2,1H3,(H,24,26)(H,25,29)
InChIKeyHKNGENZITZGAKK-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.19
Rot. Bonds4

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

N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111723687) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111723687
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC NameN'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H29N5O/c1-24-23(28-13-11-20(16-28)19-5-3-2-4-6-19)26-15-18-7-9-21(10-8-18)27-14-12-25-22(29)17-27/h2-10,20H,11-17H2,1H3,(H,24,26)(H,25,29)
InChIKeyHKNGENZITZGAKK-UHFFFAOYSA-N
XLogP2.19
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724339
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739401
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167040
N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724138
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722898
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111583416
1-(2,2-diphenylethyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111356831
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723019
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111256920

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide (CID 111723687) is N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide is C/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is HKNGENZITZGAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-24-23(28-13-11-20(16-28)19-5-3-2-4-6-19)26-15-18-7-9-21(10-8-18)27-14-12-25-22(29)17-27/h2-10,20H,11-17H2,1H3,(H,24,26)(H,25,29).
What are the key properties of N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide?
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 391.52 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).