2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

C23H33IN4O2 — CID 111006634

IUPAC2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCC(c1ccc(C)cc1)N1CCOCC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-19-8-10-20(11-9-19)22(27-13-16-28-17-14-27)18-26-23(24-2)25-12-15-29-21-6-4-3-5-7-21;/h3-11,22H,12-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyREYADZUCMPKDCX-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.23
Rot. Bonds8

About 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111006634) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111006634
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCC(c1ccc(C)cc1)N1CCOCC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-19-8-10-20(11-9-19)22(27-13-16-28-17-14-27)18-26-23(24-2)25-12-15-29-21-6-4-3-5-7-21;/h3-11,22H,12-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyREYADZUCMPKDCX-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111277714
1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312089
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277841
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111837879
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006584
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111837902
tert-butyl N-[3-[[N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885770
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111009010
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111840550

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111006634) is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCC(c1ccc(C)cc1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is REYADZUCMPKDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-19-8-10-20(11-9-19)22(27-13-16-28-17-14-27)18-26-23(24-2)25-12-15-29-21-6-4-3-5-7-21;/h3-11,22H,12-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111006634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).