methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide

C22H30IN3O5 — CID 111679951

IUPACmethyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C22H29N3O5.HI/c1-15(30-18-8-6-7-17(12-18)27-3)13-24-22(23-2)25-14-16-9-10-20(28-4)19(11-16)21(26)29-5;/h6-12,15H,13-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyLXAUMFBGSLOJQU-UHFFFAOYSA-N
MW543.40 g/mol
LogP3.24
Rot. Bonds9

About methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide

methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111679951) has the molecular formula C22H30IN3O5 and a molecular weight of 543.40 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111679951
Molecular FormulaC22H30IN3O5
Molecular Weight543.40 g/mol
Exact Mass543.12
IUPAC Namemethyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C22H29N3O5.HI/c1-15(30-18-8-6-7-17(12-18)27-3)13-24-22(23-2)25-14-16-9-10-20(28-4)19(11-16)21(26)29-5;/h6-12,15H,13-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyLXAUMFBGSLOJQU-UHFFFAOYSA-N
XLogP3.24
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide with MolForge

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Related Compounds

methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111685999
methyl 2-methoxy-5-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111687051
methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111878780
methyl 5-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111890874
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111679437
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111679974
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
N-ethyl-4-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111679706
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111680068
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680905
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679519

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111679951) is methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide is C/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is LXAUMFBGSLOJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5.HI/c1-15(30-18-8-6-7-17(12-18)27-3)13-24-22(23-2)25-14-16-9-10-20(28-4)19(11-16)21(26)29-5;/h6-12,15H,13-14H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 543.40 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111679951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).