1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine

C21H25ClF2N4O — CID 111902135

IUPAC1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C21H25ClF2N4O/c1-25-21(26-13-16-12-18(23)6-7-19(16)24)27-14-20(28-8-10-29-11-9-28)15-2-4-17(22)5-3-15/h2-7,12,20H,8-11,13-14H2,1H3,(H2,25,26,27)
InChIKeyHMRHTAFVOXGNNR-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.36
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine

1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine (PubChem CID 111902135) has the molecular formula C21H25ClF2N4O and a molecular weight of 422.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
PubChem CID111902135
Molecular FormulaC21H25ClF2N4O
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C21H25ClF2N4O/c1-25-21(26-13-16-12-18(23)6-7-19(16)24)27-14-20(28-8-10-29-11-9-28)15-2-4-17(22)5-3-15/h2-7,12,20H,8-11,13-14H2,1H3,(H2,25,26,27)
InChIKeyHMRHTAFVOXGNNR-UHFFFAOYSA-N
XLogP3.36
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111902422
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[(2,5-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111783938
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312338
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111087097
1-butyl-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111151950
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266366
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312401

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine (CID 111902135) is 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1cc(F)ccc1F)NCC(c1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The InChIKey is HMRHTAFVOXGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O/c1-25-21(26-13-16-12-18(23)6-7-19(16)24)27-14-20(28-8-10-29-11-9-28)15-2-4-17(22)5-3-15/h2-7,12,20H,8-11,13-14H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine has a molecular weight of 422.91 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111902135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).