methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide

C22H30IN3O3 — CID 111389493

IUPACmethyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C22H29N3O3.HI/c1-16-5-10-20(27-3)19(15-16)12-14-25-22(23-2)24-13-11-17-6-8-18(9-7-17)21(26)28-4;/h5-10,15H,11-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyMTAPMAPSWVUQOD-UHFFFAOYSA-N
MW511.40 g/mol
LogP3.36
Rot. Bonds8

About methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111389493) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
PubChem CID111389493
Molecular FormulaC22H30IN3O3
Molecular Weight511.40 g/mol
Exact Mass511.13
IUPAC Namemethyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C22H29N3O3.HI/c1-16-5-10-20(27-3)19(15-16)12-14-25-22(23-2)24-13-11-17-6-8-18(9-7-17)21(26)28-4;/h5-10,15H,11-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyMTAPMAPSWVUQOD-UHFFFAOYSA-N
XLogP3.36
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide with MolForge

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Related Compounds

methyl 4-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162367
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986
4-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111389661
4-methoxy-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111388789
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111388811
N-tert-butyl-2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385624
3-fluoro-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111389665
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368350
3-methoxy-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111388411
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170415
1-[2-(diethylamino)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389438
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111389493) is methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide is C/N=C(\NCCc1ccc(C(=O)OC)cc1)NCCc1cc(C)ccc1OC.I.
What is the InChIKey of methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The InChIKey is MTAPMAPSWVUQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-16-5-10-20(27-3)19(15-16)12-14-25-22(23-2)24-13-11-17-6-8-18(9-7-17)21(26)28-4;/h5-10,15H,11-14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111389493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).