2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C23H32IN5O — CID 110953399

IUPAC2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-2-24-23(26-19-20-9-5-3-6-10-20)25-14-13-22(29)28-17-15-27(16-18-28)21-11-7-4-8-12-21;/h3-12H,2,13-19H2,1H3,(H2,24,25,26);1H
InChIKeyQXNPJWBSMANEAF-UHFFFAOYSA-N
MW521.45 g/mol
LogP3.10
Rot. Bonds7

About 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110953399) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID110953399
Molecular FormulaC23H32IN5O
Molecular Weight521.45 g/mol
Exact Mass521.17
IUPAC Name2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-2-24-23(26-19-20-9-5-3-6-10-20)25-14-13-22(29)28-17-15-27(16-18-28)21-11-7-4-8-12-21;/h3-12H,2,13-19H2,1H3,(H2,24,25,26);1H
InChIKeyQXNPJWBSMANEAF-UHFFFAOYSA-N
XLogP3.10
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
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'}

Analyze 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953224
2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110953404
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111843589
2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365357
1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350551
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111899747
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111021397
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109420195
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111176737
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111232832

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 110953399) is 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCCC(=O)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is QXNPJWBSMANEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-2-24-23(26-19-20-9-5-3-6-10-20)25-14-13-22(29)28-17-15-27(16-18-28)21-11-7-4-8-12-21;/h3-12H,2,13-19H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110953399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).