1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide

C23H38IN5O — CID 111546094

IUPAC1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)C2CCCC2)CC1)N(C)Cc1ccccc1.I
InChIInChI=1S/C23H37N5O.HI/c1-3-24-23(26(2)19-20-9-5-4-6-10-20)25-13-14-27-15-17-28(18-16-27)22(29)21-11-7-8-12-21;/h4-6,9-10,21H,3,7-8,11-19H2,1-2H3,(H,24,25);1H
InChIKeyGOZDDPUQTCBMLG-UHFFFAOYSA-N
MW527.50 g/mol
LogP3.04
Rot. Bonds7

About 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide

1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111546094) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111546094
Molecular FormulaC23H38IN5O
Molecular Weight527.50 g/mol
Exact Mass527.21
IUPAC Name1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)C2CCCC2)CC1)N(C)Cc1ccccc1.I
InChIInChI=1S/C23H37N5O.HI/c1-3-24-23(26(2)19-20-9-5-4-6-10-20)25-13-14-27-15-17-28(18-16-27)22(29)21-11-7-8-12-21;/h4-6,9-10,21H,3,7-8,11-19H2,1-2H3,(H,24,25);1H
InChIKeyGOZDDPUQTCBMLG-UHFFFAOYSA-N
XLogP3.04
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 53.04
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

2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834922
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111306340
1-benzyl-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 110950702
N'-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111806060
1-[3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110951504
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-(2-phenylethyl)guanidine
CID 111811866
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111289734
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 119147661
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111567316
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111567278

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111546094) is 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCN1CCN(C(=O)C2CCCC2)CC1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is GOZDDPUQTCBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-3-24-23(26(2)19-20-9-5-4-6-10-20)25-13-14-27-15-17-28(18-16-27)22(29)21-11-7-8-12-21;/h4-6,9-10,21H,3,7-8,11-19H2,1-2H3,(H,24,25);1H.
What are the key properties of 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111546094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).