1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

C20H36N4O — CID 111195984

IUPAC1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCCCCC(C)N/C(=N/CCCCn1c(C)cccc1=O)NCC
InChIInChI=1S/C20H36N4O/c1-5-7-8-12-17(3)23-20(21-6-2)22-15-9-10-16-24-18(4)13-11-14-19(24)25/h11,13-14,17H,5-10,12,15-16H2,1-4H3,(H2,21,22,23)
InChIKeyMXMVTBDZKIROPF-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.46
Rot. Bonds11

About 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111195984) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111195984
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCCCCC(C)N/C(=N/CCCCn1c(C)cccc1=O)NCC
InChIInChI=1S/C20H36N4O/c1-5-7-8-12-17(3)23-20(21-6-2)22-15-9-10-16-24-18(4)13-11-14-19(24)25/h11,13-14,17H,5-10,12,15-16H2,1-4H3,(H2,21,22,23)
InChIKeyMXMVTBDZKIROPF-UHFFFAOYSA-N
XLogP3.46
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-methoxypropan-2-yl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111237852
1-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111150897
1-tert-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966125
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111665824
1-cyclopentyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110991538
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111197368
1-ethyl-3-heptan-2-yl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773194
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111170322
1-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528667
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1-ethyl-3-octan-2-ylguanidine
CID 111500405
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111379413
3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111773160

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (CID 111195984) is 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is CCCCCC(C)N/C(=N/CCCCn1c(C)cccc1=O)NCC.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is MXMVTBDZKIROPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-5-7-8-12-17(3)23-20(21-6-2)22-15-9-10-16-24-18(4)13-11-14-19(24)25/h11,13-14,17H,5-10,12,15-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 348.54 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111195984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).