1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H37IN6O2 — CID 110971730

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H36N6O2.HI/c1-3-19-18(20-5-4-7-22-13-15-26-16-14-22)21-6-8-23-9-11-24(12-10-23)17(2)25;/h3-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyVDVGZLMMPJTEDG-UHFFFAOYSA-N
MW496.44 g/mol
LogP0.05
Rot. Bonds8

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110971730) has the molecular formula C18H37IN6O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110971730
Molecular FormulaC18H37IN6O2
Molecular Weight496.44 g/mol
Exact Mass496.20
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H36N6O2.HI/c1-3-19-18(20-5-4-7-22-13-15-26-16-14-22)21-6-8-23-9-11-24(12-10-23)17(2)25;/h3-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyVDVGZLMMPJTEDG-UHFFFAOYSA-N
XLogP0.05
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188316
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187649
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386580
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977400
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111943963
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199678
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110939993
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclopentylpropyl)-3-ethylguanidine
CID 111946411
methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate
CID 110971881
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111390640
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110971730) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCOCC1)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is VDVGZLMMPJTEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O2.HI/c1-3-19-18(20-5-4-7-22-13-15-26-16-14-22)21-6-8-23-9-11-24(12-10-23)17(2)25;/h3-16H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110971730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).