1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C21H31IN4O2 — CID 111605378

IUPAC1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC(C)(C)OC.I
InChIInChI=1S/C21H30N4O2.HI/c1-5-22-20(24-16-21(2,3)27-4)23-14-17-9-11-18(12-10-17)15-25-13-7-6-8-19(25)26;/h6-13H,5,14-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyOMSDMKDBMGNHLX-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.99
Rot. Bonds8

About 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111605378) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111605378
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC(C)(C)OC.I
InChIInChI=1S/C21H30N4O2.HI/c1-5-22-20(24-16-21(2,3)27-4)23-14-17-9-11-18(12-10-17)15-25-13-7-6-8-19(25)26;/h6-13H,5,14-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyOMSDMKDBMGNHLX-UHFFFAOYSA-N
XLogP2.99
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111181928
1-butyl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111150075
1-butan-2-yl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110943175
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111970952
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929547
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111957528
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967727
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111214429
N-[2-[[N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927925
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111277273
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111650724
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111605264

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111605378) is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCC(C)(C)OC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OMSDMKDBMGNHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-5-22-20(24-16-21(2,3)27-4)23-14-17-9-11-18(12-10-17)15-25-13-7-6-8-19(25)26;/h6-13H,5,14-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111605378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).