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

C20H26ClIN4O2 — CID 111098614

IUPAC2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC(c2cccc(Cl)c2)N2CCOCC2)c1.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-26-18-7-3-6-17(13-18)24-20(22)23-14-19(25-8-10-27-11-9-25)15-4-2-5-16(21)12-15;/h2-7,12-13,19H,8-11,14H2,1H3,(H3,22,23,24);1H
InChIKeyDSSNPKIKQNNOSX-UHFFFAOYSA-N
MW516.81 g/mol
LogP3.77
Rot. Bonds6

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

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111098614) has the molecular formula C20H26ClIN4O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111098614
Molecular FormulaC20H26ClIN4O2
Molecular Weight516.81 g/mol
Exact Mass516.08
IUPAC Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC(c2cccc(Cl)c2)N2CCOCC2)c1.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-26-18-7-3-6-17(13-18)24-20(22)23-14-19(25-8-10-27-11-9-25)15-4-2-5-16(21)12-15;/h2-7,12-13,19H,8-11,14H2,1H3,(H3,22,23,24);1H
InChIKeyDSSNPKIKQNNOSX-UHFFFAOYSA-N
XLogP3.77
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.81
LogP ≤ 53.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098618
1-(3-methoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111037549
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110925124
1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085938
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111028236
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111028117
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111087065
2-(2-hydroxy-3-morpholin-4-ylpropyl)-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032217
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine
CID 110925404
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105
2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110916922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111098614) is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CC(c2cccc(Cl)c2)N2CCOCC2)c1.I.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is DSSNPKIKQNNOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2.HI/c1-26-18-7-3-6-17(13-18)24-20(22)23-14-19(25-8-10-27-11-9-25)15-4-2-5-16(21)12-15;/h2-7,12-13,19H,8-11,14H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 516.81 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111098614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).