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

C22H30IN3O4 — CID 111685999

IUPACmethyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C22H29N3O4.HI/c1-15-7-6-8-18(11-15)29-16(2)13-24-22(23-3)25-14-17-9-10-20(27-4)19(12-17)21(26)28-5;/h6-12,16H,13-14H2,1-5H3,(H2,23,24,25);1H
InChIKeySWSUOWUJNDRFOD-UHFFFAOYSA-N
MW527.40 g/mol
LogP3.54
Rot. Bonds8

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

methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111685999) has the molecular formula C22H30IN3O4 and a molecular weight of 527.40 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111685999
Molecular FormulaC22H30IN3O4
Molecular Weight527.40 g/mol
Exact Mass527.13
IUPAC Namemethyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C22H29N3O4.HI/c1-15-7-6-8-18(11-15)29-16(2)13-24-22(23-3)25-14-17-9-10-20(27-4)19(12-17)21(26)28-5;/h6-12,16H,13-14H2,1-5H3,(H2,23,24,25);1H
InChIKeySWSUOWUJNDRFOD-UHFFFAOYSA-N
XLogP3.54
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111679951
methyl 2-methoxy-5-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111687051
methyl 2-methyl-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111685616
methyl 5-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111890874
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111685798
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111682593
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111685968
methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111878780
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685518
1-[4-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111686102

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111685999) is methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is C/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is SWSUOWUJNDRFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.HI/c1-15-7-6-8-18(11-15)29-16(2)13-24-22(23-3)25-14-17-9-10-20(27-4)19(12-17)21(26)28-5;/h6-12,16H,13-14H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 527.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111685999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).