1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide

C22H31IN4O2 — CID 111274098

IUPAC1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOCC2)cc1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-23-22(25(2)12-17-28-21-6-4-3-5-7-21)24-18-19-8-10-20(11-9-19)26-13-15-27-16-14-26;/h3-11H,12-18H2,1-2H3,(H,23,24);1H
InChIKeyTYNNUMTWMHBKDR-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.23
Rot. Bonds7

About 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide

1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274098) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111274098
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC Name1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOCC2)cc1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-23-22(25(2)12-17-28-21-6-4-3-5-7-21)24-18-19-8-10-20(11-9-19)26-13-15-27-16-14-26;/h3-11H,12-18H2,1-2H3,(H,23,24);1H
InChIKeyTYNNUMTWMHBKDR-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274227
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169
1,2-dimethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(2-phenoxyethyl)guanidine
CID 111273791
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111274343
3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273377
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111297072
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274392
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274098) is 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCOCC2)cc1)N(C)CCOc1ccccc1.I.
What is the InChIKey of 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is TYNNUMTWMHBKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-23-22(25(2)12-17-28-21-6-4-3-5-7-21)24-18-19-8-10-20(11-9-19)26-13-15-27-16-14-26;/h3-11H,12-18H2,1-2H3,(H,23,24);1H.
What are the key properties of 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).