1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

C23H40N4O3 — CID 111215323

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N\C)NCCc1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C23H40N4O3/c1-6-19(7-2)20(27-12-14-30-15-13-27)17-26-23(24-3)25-11-10-18-8-9-21(28-4)22(16-18)29-5/h8-9,16,19-20H,6-7,10-15,17H2,1-5H3,(H2,24,25,26)
InChIKeyASFCJVJKNDYQAB-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.55
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (PubChem CID 111215323) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
PubChem CID111215323
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N\C)NCCc1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C23H40N4O3/c1-6-19(7-2)20(27-12-14-30-15-13-27)17-26-23(24-3)25-11-10-18-8-9-21(28-4)22(16-18)29-5/h8-9,16,19-20H,6-7,10-15,17H2,1-5H3,(H2,24,25,26)
InChIKeyASFCJVJKNDYQAB-UHFFFAOYSA-N
XLogP2.55
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.55
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-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376628
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111214179
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218239
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 111836239
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162126
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111214463
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111312805
N-(3-ethyl-2-morpholin-4-ylpentyl)-2-(3-methoxy-4-methylphenyl)acetamide
CID 55548898
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 109396385

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (CID 111215323) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is CCC(CC)C(CN/C(=N\C)NCCc1ccc(OC)c(OC)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The InChIKey is ASFCJVJKNDYQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-6-19(7-2)20(27-12-14-30-15-13-27)17-26-23(24-3)25-11-10-18-8-9-21(28-4)22(16-18)29-5/h8-9,16,19-20H,6-7,10-15,17H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine has a molecular weight of 420.60 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is sourced from PubChem (CID 111215323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).