1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine

C21H37N3O4 — CID 111297789

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCCOC)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C21H37N3O4/c1-6-22-21(23-12-9-13-26-15-14-25-5)24-17(4)18-10-11-19(27-7-2)20(16-18)28-8-3/h10-11,16-17H,6-9,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyNHHKNCQDUJRSQY-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.15
Rot. Bonds14

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine (PubChem CID 111297789) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
PubChem CID111297789
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCCOC)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C21H37N3O4/c1-6-22-21(23-12-9-13-26-15-14-25-5)24-17(4)18-10-11-19(27-7-2)20(16-18)28-8-3/h10-11,16-17H,6-9,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyNHHKNCQDUJRSQY-UHFFFAOYSA-N
XLogP3.15
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514737
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(1-phenylethyl)guanidine
CID 110949254
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717
3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111298171
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111297654
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111297563
2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine
CID 111298445
4-[[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111297829
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111297707

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine (CID 111297789) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine is CCN/C(=N\CCCOCCOC)NC(C)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine?
The InChIKey is NHHKNCQDUJRSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-6-22-21(23-12-9-13-26-15-14-25-5)24-17(4)18-10-11-19(27-7-2)20(16-18)28-8-3/h10-11,16-17H,6-9,12-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine has a molecular weight of 395.54 g/mol, XLogP of 3.15, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine is sourced from PubChem (CID 111297789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).