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

C21H27Cl2N5O — CID 111310536

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2N5O/c1-3-24-21(27-15(2)18-7-6-17(22)13-19(18)23)26-14-16-5-4-8-25-20(16)28-9-11-29-12-10-28/h4-8,13,15H,3,9-12,14H2,1-2H3,(H2,24,26,27)
InChIKeyWYOYJKBMHJPUTL-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.04
Rot. Bonds6

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

1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111310536) has the molecular formula C21H27Cl2N5O and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
PubChem CID111310536
Molecular FormulaC21H27Cl2N5O
Molecular Weight436.39 g/mol
Exact Mass435.16
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2N5O/c1-3-24-21(27-15(2)18-7-6-17(22)13-19(18)23)26-14-16-5-4-8-25-20(16)28-9-11-29-12-10-28/h4-8,13,15H,3,9-12,14H2,1-2H3,(H2,24,26,27)
InChIKeyWYOYJKBMHJPUTL-UHFFFAOYSA-N
XLogP4.04
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111310120
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111640246
1-(2,2-diphenylethyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111357122
1-[1-(2,4-dichlorophenyl)ethyl]-2,3-diethylguanidine;hydroiodide
CID 111310127
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318386
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111678391
1-(3-ethoxypropyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111224089
1-ethyl-3-(3-methoxypropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110973248
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111683016
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851311

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (CID 111310536) is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cccnc1N1CCOCC1)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is WYOYJKBMHJPUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O/c1-3-24-21(27-15(2)18-7-6-17(22)13-19(18)23)26-14-16-5-4-8-25-20(16)28-9-11-29-12-10-28/h4-8,13,15H,3,9-12,14H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 436.39 g/mol, XLogP of 4.04, 6 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]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111310536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).