1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide

C18H30IN5O — CID 110952597

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H29N5O.HI/c1-3-19-18(21-15-17-7-5-4-6-8-17)20-9-10-22-11-13-23(14-12-22)16(2)24;/h4-8H,3,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyUFJMDAGWMQLZFB-UHFFFAOYSA-N
MW459.38 g/mol
LogP1.52
Rot. Bonds6

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide (PubChem CID 110952597) has the molecular formula C18H30IN5O and a molecular weight of 459.38 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
PubChem CID110952597
Molecular FormulaC18H30IN5O
Molecular Weight459.38 g/mol
Exact Mass459.15
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H29N5O.HI/c1-3-19-18(21-15-17-7-5-4-6-8-17)20-9-10-22-11-13-23(14-12-22)16(2)24;/h4-8H,3,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyUFJMDAGWMQLZFB-UHFFFAOYSA-N
XLogP1.52
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 51.52
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'}

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Related Compounds

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199678
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111358982
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,3-diphenylpropyl)-3-ethylguanidine
CID 109389844
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583719
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111937577
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dichlorophenyl)methyl]-3-ethylguanidine
CID 111198108
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231746

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide (CID 110952597) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide?
The InChIKey is UFJMDAGWMQLZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O.HI/c1-3-19-18(21-15-17-7-5-4-6-8-17)20-9-10-22-11-13-23(14-12-22)16(2)24;/h4-8H,3,9-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide has a molecular weight of 459.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110952597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).