N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

C23H30IN5O — CID 110961650

IUPACN'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H29N5O.HI/c1-24-23(27-16-14-26(15-17-27)20-6-3-2-4-7-20)25-18-19-9-11-21(12-10-19)28-13-5-8-22(28)29;/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,24,25);1H
InChIKeyHOPXGHBPZBCTMQ-UHFFFAOYSA-N
MW519.43 g/mol
LogP3.33
Rot. Bonds4

About N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110961650) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110961650
Molecular FormulaC23H30IN5O
Molecular Weight519.43 g/mol
Exact Mass519.15
IUPAC NameN'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H29N5O.HI/c1-24-23(27-16-14-26(15-17-27)20-6-3-2-4-7-20)25-18-19-9-11-21(12-10-19)28-13-5-8-22(28)29;/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,24,25);1H
InChIKeyHOPXGHBPZBCTMQ-UHFFFAOYSA-N
XLogP3.33
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441682
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732594
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186992
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110951460
4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959528
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413883
1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110961673
N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960926

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110961650) is N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is HOPXGHBPZBCTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-24-23(27-16-14-26(15-17-27)20-6-3-2-4-7-20)25-18-19-9-11-21(12-10-19)28-13-5-8-22(28)29;/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,24,25);1H.
What are the key properties of N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110961650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).