1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

C22H37IN6O — CID 111583279

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C22H36N6O.HI/c1-19(29)27-15-13-26(14-16-27)12-10-24-22(23-2)25-17-21-9-6-11-28(21)18-20-7-4-3-5-8-20;/h3-5,7-8,21H,6,9-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyYDZDDVSYDXFOKQ-UHFFFAOYSA-N
MW528.48 g/mol
LogP1.60
Rot. Bonds7

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111583279) has the molecular formula C22H37IN6O and a molecular weight of 528.48 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111583279
Molecular FormulaC22H37IN6O
Molecular Weight528.48 g/mol
Exact Mass528.21
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C22H36N6O.HI/c1-19(29)27-15-13-26(14-16-27)12-10-24-22(23-2)25-17-21-9-6-11-28(21)18-20-7-4-3-5-8-20;/h3-5,7-8,21H,6,9-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyYDZDDVSYDXFOKQ-UHFFFAOYSA-N
XLogP1.60
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111582960
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583719
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111583027
N-benzyl-3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111583483
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111583322
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111583897
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111583522
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111583543
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111583509
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111583751
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111583564

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111583279) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCN1CCN(C(C)=O)CC1)NCC1CCCN1Cc1ccccc1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is YDZDDVSYDXFOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O.HI/c1-19(29)27-15-13-26(14-16-27)12-10-24-22(23-2)25-17-21-9-6-11-28(21)18-20-7-4-3-5-8-20;/h3-5,7-8,21H,6,9-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111583279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).