1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine

C23H41N5O3 — CID 111313118

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
SMILESC/N=C(/NCC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCC(C)(C)CN(C)C
InChIInChI=1S/C23H41N5O3/c1-23(2,17-27(4)5)16-26-22(24-3)25-15-19(28-10-12-31-13-11-28)18-8-9-20(29-6)21(14-18)30-7/h8-9,14,19H,10-13,15-17H2,1-7H3,(H2,24,25,26)
InChIKeyXABKNZRRJDDFOV-UHFFFAOYSA-N
MW435.61 g/mol
LogP1.83
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine (PubChem CID 111313118) has the molecular formula C23H41N5O3 and a molecular weight of 435.61 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
PubChem CID111313118
Molecular FormulaC23H41N5O3
Molecular Weight435.61 g/mol
Exact Mass435.32
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
SMILESC/N=C(/NCC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCC(C)(C)CN(C)C
InChIInChI=1S/C23H41N5O3/c1-23(2,17-27(4)5)16-26-22(24-3)25-15-19(28-10-12-31-13-11-28)18-8-9-20(29-6)21(14-18)30-7/h8-9,14,19H,10-13,15-17H2,1-7H3,(H2,24,25,26)
InChIKeyXABKNZRRJDDFOV-UHFFFAOYSA-N
XLogP1.83
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 51.83
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-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111310028
1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111765359
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312819
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111313005
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111313028
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967441
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162126
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111312805
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313025
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111312897

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine (CID 111313118) is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine is C/N=C(/NCC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCC(C)(C)CN(C)C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine?
The InChIKey is XABKNZRRJDDFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O3/c1-23(2,17-27(4)5)16-26-22(24-3)25-15-19(28-10-12-31-13-11-28)18-8-9-20(29-6)21(14-18)30-7/h8-9,14,19H,10-13,15-17H2,1-7H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine has a molecular weight of 435.61 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine is sourced from PubChem (CID 111313118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).