1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C20H31N5O3 — CID 111297563

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C)no1)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H31N5O3/c1-6-21-20(22-12-11-19-24-15(5)25-28-19)23-14(4)16-9-10-17(26-7-2)18(13-16)27-8-3/h9-10,13-14H,6-8,11-12H2,1-5H3,(H2,21,22,23)
InChIKeyRACLCZUBWHYBJS-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.03
Rot. Bonds10

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111297563) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111297563
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C)no1)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H31N5O3/c1-6-21-20(22-12-11-19-24-15(5)25-28-19)23-14(4)16-9-10-17(26-7-2)18(13-16)27-8-3/h9-10,13-14H,6-8,11-12H2,1-5H3,(H2,21,22,23)
InChIKeyRACLCZUBWHYBJS-UHFFFAOYSA-N
XLogP3.03
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[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-4-pyridinyl)ethyl]guanidine
CID 109402179
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111297789
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111297654
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
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-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514737
1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111298481
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111297520

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111297563) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCN/C(=N\CCc1nc(C)no1)NC(C)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is RACLCZUBWHYBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-6-21-20(22-12-11-19-24-15(5)25-28-19)23-14(4)16-9-10-17(26-7-2)18(13-16)27-8-3/h9-10,13-14H,6-8,11-12H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 389.50 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111297563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).