1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C23H33IN4O3 — CID 109462413

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCOCC2)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H32N4O3.HI/c1-24-23(26-20-5-3-6-22(17-20)30-14-4-13-28-2)25-18-19-7-9-21(10-8-19)27-11-15-29-16-12-27;/h3,5-10,17H,4,11-16,18H2,1-2H3,(H2,24,25,26);1H
InChIKeyOIXUUBVQNOMMRE-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.74
Rot. Bonds9

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109462413) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID109462413
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCOCC2)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H32N4O3.HI/c1-24-23(26-20-5-3-6-22(17-20)30-14-4-13-28-2)25-18-19-7-9-21(10-8-19)27-11-15-29-16-12-27;/h3,5-10,17H,4,11-16,18H2,1-2H3,(H2,24,25,26);1H
InChIKeyOIXUUBVQNOMMRE-UHFFFAOYSA-N
XLogP3.74
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109461747
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460484
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 109460416
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460428
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461201
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109460448
N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109460825
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109459954
1-[(3-methoxy-5-methylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461373

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 109462413) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCOCC2)cc1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OIXUUBVQNOMMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-24-23(26-20-5-3-6-22(17-20)30-14-4-13-28-2)25-18-19-7-9-21(10-8-19)27-11-15-29-16-12-27;/h3,5-10,17H,4,11-16,18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109462413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).