1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

C23H34N4O2 — CID 109402179

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccncc1C)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H34N4O2/c1-6-25-23(26-14-12-19-11-13-24-16-17(19)4)27-18(5)20-9-10-21(28-7-2)22(15-20)29-8-3/h9-11,13,15-16,18H,6-8,12,14H2,1-5H3,(H2,25,26,27)
InChIKeyMWWLDSBEUOQLHA-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.05
Rot. Bonds10

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109402179) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109402179
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccncc1C)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H34N4O2/c1-6-25-23(26-14-12-19-11-13-24-16-17(19)4)27-18(5)20-9-10-21(28-7-2)22(15-20)29-8-3/h9-11,13,15-16,18H,6-8,12,14H2,1-5H3,(H2,25,26,27)
InChIKeyMWWLDSBEUOQLHA-UHFFFAOYSA-N
XLogP4.05
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.05
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'}

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Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401838
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111297654
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 109402462
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111297563
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine
CID 109407453
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 109402547
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514743
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111297789
3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111298171
2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine
CID 111298445

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109402179) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is CCN/C(=N\CCc1ccncc1C)NC(C)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is MWWLDSBEUOQLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-6-25-23(26-14-12-19-11-13-24-16-17(19)4)27-18(5)20-9-10-21(28-7-2)22(15-20)29-8-3/h9-11,13,15-16,18H,6-8,12,14H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 398.55 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109402179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).