1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

C23H33N5O3 — CID 111313070

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(C)n1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C23H33N5O3/c1-17-6-5-7-19(27-17)15-25-23(24-2)26-16-20(28-10-12-31-13-11-28)18-8-9-21(29-3)22(14-18)30-4/h5-9,14,20H,10-13,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyUMBFBOTYBNNPPE-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.15
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (PubChem CID 111313070) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
PubChem CID111313070
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(C)n1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C23H33N5O3/c1-17-6-5-7-19(27-17)15-25-23(24-2)26-16-20(28-10-12-31-13-11-28)18-8-9-21(29-3)22(14-18)30-4/h5-9,14,20H,10-13,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyUMBFBOTYBNNPPE-UHFFFAOYSA-N
XLogP2.15
TPSA80.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.15
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-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266366
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111201174
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111347279
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193780
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]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111312897
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111515209
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111202050
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111020376
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111931204
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 109402255

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (CID 111313070) is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is C/N=C(\NCc1cccc(C)n1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The InChIKey is UMBFBOTYBNNPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-17-6-5-7-19(27-17)15-25-23(24-2)26-16-20(28-10-12-31-13-11-28)18-8-9-21(29-3)22(14-18)30-4/h5-9,14,20H,10-13,15-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine has a molecular weight of 427.55 g/mol, XLogP of 2.15, 8 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]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111313070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).