1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

C20H27N5O — CID 111049280

IUPAC1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCOC(C)C3)nc2)cc1C
InChIInChI=1S/C20H27N5O/c1-14-4-6-18(10-15(14)2)24-20(21)23-12-17-5-7-19(22-11-17)25-8-9-26-16(3)13-25/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H3,21,23,24)
InChIKeyINTRFFFCHQYQLM-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.85
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111049280) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111049280
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCOC(C)C3)nc2)cc1C
InChIInChI=1S/C20H27N5O/c1-14-4-6-18(10-15(14)2)24-20(21)23-12-17-5-7-19(22-11-17)25-8-9-26-16(3)13-25/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H3,21,23,24)
InChIKeyINTRFFFCHQYQLM-UHFFFAOYSA-N
XLogP2.85
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,5-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111049272
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111049255
1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111049317
1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048742
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111598422
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111049301
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-octylguanidine
CID 111049276
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111049342
2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049273
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110915666
1-butyl-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111151814
1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048752

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (CID 111049280) is 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2ccc(N3CCOC(C)C3)nc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is INTRFFFCHQYQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-14-4-6-18(10-15(14)2)24-20(21)23-12-17-5-7-19(22-11-17)25-8-9-26-16(3)13-25/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H3,21,23,24).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 353.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111049280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).