1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C21H36N4O4 — CID 111757270

IUPAC1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H36N4O4/c1-6-22-20(24-15-21(2,3)25-7-9-29-10-8-25)23-14-19(26)16-11-17(27-4)13-18(12-16)28-5/h11-13,19,26H,6-10,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyYBHAXQGNYAEGRU-UHFFFAOYSA-N
MW408.54 g/mol
LogP1.40
Rot. Bonds9

About 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine

1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111757270) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111757270
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H36N4O4/c1-6-22-20(24-15-21(2,3)25-7-9-29-10-8-25)23-14-19(26)16-11-17(27-4)13-18(12-16)28-5/h11-13,19,26H,6-10,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyYBHAXQGNYAEGRU-UHFFFAOYSA-N
XLogP1.40
TPSA87.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.40
H-Bond Donors ≤ 53
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-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314931
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313813
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111998747
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111986004
1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315301
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314392
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315726
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111665690
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314474
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985597
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111312707
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111757270) is 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(O)c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is YBHAXQGNYAEGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-6-22-20(24-15-21(2,3)25-7-9-29-10-8-25)23-14-19(26)16-11-17(27-4)13-18(12-16)28-5/h11-13,19,26H,6-10,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 408.54 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111757270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).