2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide

C21H29IN4O3 — CID 110925124

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)Nc2ccccc2)N2CCOCC2)cc1OC.I
InChIInChI=1S/C21H28N4O3.HI/c1-26-19-9-8-16(14-20(19)27-2)18(25-10-12-28-13-11-25)15-23-21(22)24-17-6-4-3-5-7-17;/h3-9,14,18H,10-13,15H2,1-2H3,(H3,22,23,24);1H
InChIKeyBMWMJVURRDEQPS-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.12
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide (PubChem CID 110925124) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
PubChem CID110925124
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)Nc2ccccc2)N2CCOCC2)cc1OC.I
InChIInChI=1S/C21H28N4O3.HI/c1-26-19-9-8-16(14-20(19)27-2)18(25-10-12-28-13-11-25)15-23-21(22)24-17-6-4-3-5-7-17;/h3-9,14,18H,10-13,15H2,1-2H3,(H3,22,23,24);1H
InChIKeyBMWMJVURRDEQPS-UHFFFAOYSA-N
XLogP3.12
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111028236
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111028252
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111087065
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914487
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine
CID 110925404
2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110916922
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111028117
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111028270
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098618
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111098614
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-methylguanidine
CID 110029472

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide (CID 110925124) is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide is COc1ccc(C(C/N=C(\N)Nc2ccccc2)N2CCOCC2)cc1OC.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide?
The InChIKey is BMWMJVURRDEQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-26-19-9-8-16(14-20(19)27-2)18(25-10-12-28-13-11-25)15-23-21(22)24-17-6-4-3-5-7-17;/h3-9,14,18H,10-13,15H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110925124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).