4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C24H31ClIN5O — CID 111186992

IUPAC4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCC2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C24H30ClN5O.HI/c1-26-24(29-14-12-28(13-15-29)22-5-2-4-21(25)16-22)27-17-19-7-9-20(10-8-19)18-30-11-3-6-23(30)31;/h2,4-5,7-10,16H,3,6,11-15,17-18H2,1H3,(H,26,27);1H
InChIKeyAMIGKNMJHDQGJI-UHFFFAOYSA-N
MW567.90 g/mol
LogP3.98
Rot. Bonds5

About 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111186992) has the molecular formula C24H31ClIN5O and a molecular weight of 567.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111186992
Molecular FormulaC24H31ClIN5O
Molecular Weight567.90 g/mol
Exact Mass567.13
IUPAC Name4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCC2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C24H30ClN5O.HI/c1-26-24(29-14-12-28(13-15-29)22-5-2-4-21(25)16-22)27-17-19-7-9-20(10-8-19)18-30-11-3-6-23(30)31;/h2,4-5,7-10,16H,3,6,11-15,17-18H2,1H3,(H,26,27);1H
InChIKeyAMIGKNMJHDQGJI-UHFFFAOYSA-N
XLogP3.98
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.90
LogP ≤ 53.98
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

1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111176415
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111185138
4-(2-chlorophenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111177693
4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959528
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185737
4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111186789
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111305930
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961650
4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186922
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219814
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444244
4-(2-methoxyphenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133540

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111186992) is 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(CN2CCCC2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AMIGKNMJHDQGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O.HI/c1-26-24(29-14-12-28(13-15-29)22-5-2-4-21(25)16-22)27-17-19-7-9-20(10-8-19)18-30-11-3-6-23(30)31;/h2,4-5,7-10,16H,3,6,11-15,17-18H2,1H3,(H,26,27);1H.
What are the key properties of 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 567.90 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).