3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide

C25H33N5O2 — CID 111731081

IUPAC3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C25H33N5O2/c1-26-25(30-13-12-21(19-30)20-8-10-23(32-2)11-9-20)27-18-24(31)29-16-14-28(15-17-29)22-6-4-3-5-7-22/h3-11,21H,12-19H2,1-2H3,(H,26,27)
InChIKeyVICUGTVXRLBATO-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.41
Rot. Bonds5

About 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide

3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111731081) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
PubChem CID111731081
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C25H33N5O2/c1-26-25(30-13-12-21(19-30)20-8-10-23(32-2)11-9-20)27-18-24(31)29-16-14-28(15-17-29)22-6-4-3-5-7-22/h3-11,21H,12-19H2,1-2H3,(H,26,27)
InChIKeyVICUGTVXRLBATO-UHFFFAOYSA-N
XLogP2.41
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111731583
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732212
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731813
N-[2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 95301942
3-(4-methoxyphenyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111731621
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732215
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156387
N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111731392
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide (CID 111731081) is 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide is C/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is VICUGTVXRLBATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-26-25(30-13-12-21(19-30)20-8-10-23(32-2)11-9-20)27-18-24(31)29-16-14-28(15-17-29)22-6-4-3-5-7-22/h3-11,21H,12-19H2,1-2H3,(H,26,27).
What are the key properties of 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide?
3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 435.57 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111731081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).