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

C21H27Cl2N5O — CID 111310102

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2N5O/c1-14-13-28(8-9-29-14)20-7-4-16(11-25-20)12-26-21(24-3)27-15(2)18-6-5-17(22)10-19(18)23/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H2,24,26,27)
InChIKeyAJIMUBPXZQLSTG-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.04
Rot. Bonds5

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111310102) has the molecular formula C21H27Cl2N5O and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111310102
Molecular FormulaC21H27Cl2N5O
Molecular Weight436.39 g/mol
Exact Mass435.16
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2N5O/c1-14-13-28(8-9-29-14)20-7-4-16(11-25-20)12-26-21(24-3)27-15(2)18-6-5-17(22)10-19(18)23/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H2,24,26,27)
InChIKeyAJIMUBPXZQLSTG-UHFFFAOYSA-N
XLogP4.04
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.04
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-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111846633
1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111149881
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110915666
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111569421
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111608301
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873687
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892937
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111892061
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111140810
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703170
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111686030
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686029

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (CID 111310102) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is C/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is AJIMUBPXZQLSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O/c1-14-13-28(8-9-29-14)20-7-4-16(11-25-20)12-26-21(24-3)27-15(2)18-6-5-17(22)10-19(18)23/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 436.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111310102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).