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

C22H32N4O3 — CID 111297983

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cccnc2OCC)cc1OCC
InChIInChI=1S/C22H32N4O3/c1-6-27-19-12-11-17(14-20(19)28-7-2)16(4)26-22(23-5)25-15-18-10-9-13-24-21(18)29-8-3/h9-14,16H,6-8,15H2,1-5H3,(H2,23,25,26)
InChIKeyGCCAUAJYTDOIDM-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.70
Rot. Bonds10

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

1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111297983) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID111297983
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cccnc2OCC)cc1OCC
InChIInChI=1S/C22H32N4O3/c1-6-27-19-12-11-17(14-20(19)28-7-2)16(4)26-22(23-5)25-15-18-10-9-13-24-21(18)29-8-3/h9-14,16H,6-8,15H2,1-5H3,(H2,23,25,26)
InChIKeyGCCAUAJYTDOIDM-UHFFFAOYSA-N
XLogP3.70
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111297682
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000366
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111297603
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111297747
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111298190
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111298070
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111297987
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111297736
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111298249
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
CID 111298247

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine (CID 111297983) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine is CCOc1ccc(C(C)N/C(=N/C)NCc2cccnc2OCC)cc1OCC.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is GCCAUAJYTDOIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-6-27-19-12-11-17(14-20(19)28-7-2)16(4)26-22(23-5)25-15-18-10-9-13-24-21(18)29-8-3/h9-14,16H,6-8,15H2,1-5H3,(H2,23,25,26).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 400.52 g/mol, XLogP of 3.70, 10 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-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111297983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).