2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine

C21H27ClN4O — CID 111087045

IUPAC2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(c2ccc(Cl)cc2)N2CCOCC2)cc1C
InChIInChI=1S/C21H27ClN4O/c1-15-3-8-19(13-16(15)2)25-21(23)24-14-20(26-9-11-27-12-10-26)17-4-6-18(22)7-5-17/h3-8,13,20H,9-12,14H2,1-2H3,(H3,23,24,25)
InChIKeyPHWUEWFFAKZIDQ-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.76
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine

2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 111087045) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID111087045
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(c2ccc(Cl)cc2)N2CCOCC2)cc1C
InChIInChI=1S/C21H27ClN4O/c1-15-3-8-19(13-16(15)2)25-21(23)24-14-20(26-9-11-27-12-10-26)17-4-6-18(22)7-5-17/h3-8,13,20H,9-12,14H2,1-2H3,(H3,23,24,25)
InChIKeyPHWUEWFFAKZIDQ-UHFFFAOYSA-N
XLogP3.76
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.76
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

2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111087065
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111087077
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111054728
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111028117
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111028252
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111028236
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098618
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028054
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926379
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111098614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine (CID 111087045) is 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/CC(c2ccc(Cl)cc2)N2CCOCC2)cc1C.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is PHWUEWFFAKZIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-15-3-8-19(13-16(15)2)25-21(23)24-14-20(26-9-11-27-12-10-26)17-4-6-18(22)7-5-17/h3-8,13,20H,9-12,14H2,1-2H3,(H3,23,24,25).
What are the key properties of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine?
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 386.93 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 111087045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).