1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C22H33IN4O2 — CID 111170322

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C22H32N4O2.HI/c1-4-23-22(25-16-14-19-10-12-20(28-3)13-11-19)24-15-5-6-17-26-18(2)8-7-9-21(26)27;/h7-13H,4-6,14-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyHNYXVPMXJRWWIL-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.36
Rot. Bonds10

About 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111170322) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111170322
Molecular FormulaC22H33IN4O2
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C22H32N4O2.HI/c1-4-23-22(25-16-14-19-10-12-20(28-3)13-11-19)24-15-5-6-17-26-18(2)8-7-9-21(26)27;/h7-13H,4-6,14-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyHNYXVPMXJRWWIL-UHFFFAOYSA-N
XLogP3.36
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.36
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-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111197368
1-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111150897
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111379413
1-tert-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966125
ethyl 7-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111171134
methyl 6-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]hexanoate
CID 111170057
1-ethyl-3-(1-methoxypropan-2-yl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111237852
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111665824
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111558994
1-[4-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 111170515
1-cyclopentyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110991538

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111170322) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCn1c(C)cccc1=O)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is HNYXVPMXJRWWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-4-23-22(25-16-14-19-10-12-20(28-3)13-11-19)24-15-5-6-17-26-18(2)8-7-9-21(26)27;/h7-13H,4-6,14-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111170322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).