1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

C20H29IN4O2 — CID 111004942

IUPAC1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCOc1ccccc1.I
InChIInChI=1S/C20H28N4O2.HI/c1-2-21-20(23-14-17-26-18-10-4-3-5-11-18)22-13-7-9-16-24-15-8-6-12-19(24)25;/h3-6,8,10-12,15H,2,7,9,13-14,16-17H2,1H3,(H2,21,22,23);1H
InChIKeyUHHYZOZADRVFFX-UHFFFAOYSA-N
MW484.38 g/mol
LogP2.88
Rot. Bonds10

About 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111004942) has the molecular formula C20H29IN4O2 and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111004942
Molecular FormulaC20H29IN4O2
Molecular Weight484.38 g/mol
Exact Mass484.13
IUPAC Name1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCOc1ccccc1.I
InChIInChI=1S/C20H28N4O2.HI/c1-2-21-20(23-14-17-26-18-10-4-3-5-11-18)22-13-7-9-16-24-15-8-6-12-19(24)25;/h3-6,8,10-12,15H,2,7,9,13-14,16-17H2,1H3,(H2,21,22,23);1H
InChIKeyUHHYZOZADRVFFX-UHFFFAOYSA-N
XLogP2.88
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683
2-(3-ethoxypropyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111224153
N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942326
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111197016
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111276868
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 110972471
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
CID 111776992
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111613474
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111006124

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111004942) is 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCCCn1ccccc1=O)NCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is UHHYZOZADRVFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.HI/c1-2-21-20(23-14-17-26-18-10-4-3-5-11-18)22-13-7-9-16-24-15-8-6-12-19(24)25;/h3-6,8,10-12,15H,2,7,9,13-14,16-17H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 484.38 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111004942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).