1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

C23H33IN4O2 — CID 111881096

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC(c1ccccc1)N1CCOCC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-3-29-22-12-8-7-11-20(22)17-25-23(24-2)26-18-21(19-9-5-4-6-10-19)27-13-15-28-16-14-27;/h4-12,21H,3,13-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyVWEOWZMQDWEBFR-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.44
Rot. Bonds8

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (PubChem CID 111881096) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
PubChem CID111881096
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC(c1ccccc1)N1CCOCC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-3-29-22-12-8-7-11-20(22)17-25-23(24-2)26-18-21(19-9-5-4-6-10-19)27-13-15-28-16-14-27;/h4-12,21H,3,13-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyVWEOWZMQDWEBFR-UHFFFAOYSA-N
XLogP3.44
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.44
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

1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111218023
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111359846
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312401
1-[(2-ethylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111636734
1-[(2-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009062
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111902422
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111577401
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260094
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309574
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218239
1-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111310040

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (CID 111881096) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCC(c1ccccc1)N1CCOCC1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The InChIKey is VWEOWZMQDWEBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-3-29-22-12-8-7-11-20(22)17-25-23(24-2)26-18-21(19-9-5-4-6-10-19)27-13-15-28-16-14-27;/h4-12,21H,3,13-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111881096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).