1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine

C23H34N4O2 — CID 111970952

IUPAC1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCCOCCC(C)C
InChIInChI=1S/C23H34N4O2/c1-4-24-23(25-13-16-29-15-12-19(2)3)26-17-20-8-10-21(11-9-20)18-27-14-6-5-7-22(27)28/h5-11,14,19H,4,12-13,15-18H2,1-3H3,(H2,24,25,26)
InChIKeyZAIPEBVTCDUGLE-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.01
Rot. Bonds11

About 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (PubChem CID 111970952) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
PubChem CID111970952
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCCOCCC(C)C
InChIInChI=1S/C23H34N4O2/c1-4-24-23(25-13-16-29-15-12-19(2)3)26-17-20-8-10-21(11-9-20)18-27-14-6-5-7-22(27)28/h5-11,14,19H,4,12-13,15-18H2,1-3H3,(H2,24,25,26)
InChIKeyZAIPEBVTCDUGLE-UHFFFAOYSA-N
XLogP3.01
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.01
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'}

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Related Compounds

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111277273
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-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111605378
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111650724
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111214429
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111712285
N-[2-[[N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927925
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111181928
4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875076
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929547
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016424

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (CID 111970952) is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The InChIKey is ZAIPEBVTCDUGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-4-24-23(25-13-16-29-15-12-19(2)3)26-17-20-8-10-21(11-9-20)18-27-14-6-5-7-22(27)28/h5-11,14,19H,4,12-13,15-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine has a molecular weight of 398.55 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111970952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).