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

C21H28ClIN4O — CID 111054728

IUPAC2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(c2ccccc2Cl)N2CCOCC2)cc1C.I
InChIInChI=1S/C21H27ClN4O.HI/c1-15-7-8-17(13-16(15)2)25-21(23)24-14-20(26-9-11-27-12-10-26)18-5-3-4-6-19(18)22;/h3-8,13,20H,9-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyNWAKSUZTSSCJJO-UHFFFAOYSA-N
MW514.84 g/mol
LogP4.37
Rot. Bonds5

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

2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111054728) has the molecular formula C21H28ClIN4O and a molecular weight of 514.84 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID111054728
Molecular FormulaC21H28ClIN4O
Molecular Weight514.84 g/mol
Exact Mass514.10
IUPAC Name2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(c2ccccc2Cl)N2CCOCC2)cc1C.I
InChIInChI=1S/C21H27ClN4O.HI/c1-15-7-8-17(13-16(15)2)25-21(23)24-14-20(26-9-11-27-12-10-26)18-5-3-4-6-19(18)22;/h3-8,13,20H,9-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyNWAKSUZTSSCJJO-UHFFFAOYSA-N
XLogP4.37
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.84
LogP ≤ 54.37
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111054709
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110925272
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethylphenyl)guanidine
CID 111054747
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111087045
1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111054726
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110914972
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111054735
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111054784
N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]morpholine-4-carboximidamide
CID 111054719
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111054785
1-(3,4-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111099881
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111028117

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 111054728) is 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC(c2ccccc2Cl)N2CCOCC2)cc1C.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is NWAKSUZTSSCJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O.HI/c1-15-7-8-17(13-16(15)2)25-21(23)24-14-20(26-9-11-27-12-10-26)18-5-3-4-6-19(18)22;/h3-8,13,20H,9-12,14H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 514.84 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111054728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).