methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide

C22H28IN3O3 — CID 111555172

IUPACmethyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C22H27N3O3.HI/c1-4-15-28-20-8-6-5-7-19(20)16-25-22(23-2)24-14-13-17-9-11-18(12-10-17)21(26)27-3;/h4-12H,1,13-16H2,2-3H3,(H2,23,24,25);1H
InChIKeyMPTRDPRDDRPEFY-UHFFFAOYSA-N
MW509.39 g/mol
LogP3.56
Rot. Bonds9

About methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111555172) has the molecular formula C22H28IN3O3 and a molecular weight of 509.39 g/mol. Its IUPAC name is methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
PubChem CID111555172
Molecular FormulaC22H28IN3O3
Molecular Weight509.39 g/mol
Exact Mass509.12
IUPAC Namemethyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C22H27N3O3.HI/c1-4-15-28-20-8-6-5-7-19(20)16-25-22(23-2)24-14-13-17-9-11-18(12-10-17)21(26)27-3;/h4-12H,1,13-16H2,2-3H3,(H2,23,24,25);1H
InChIKeyMPTRDPRDDRPEFY-UHFFFAOYSA-N
XLogP3.56
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 53.56
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide with MolForge

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Related Compounds

N-[4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111556891
methyl 4-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111360610
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556864
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111556423
3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111556184
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111601652

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111555172) is methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCCc1ccc(C(=O)OC)cc1.I.
What is the InChIKey of methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The InChIKey is MPTRDPRDDRPEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.HI/c1-4-15-28-20-8-6-5-7-19(20)16-25-22(23-2)24-14-13-17-9-11-18(12-10-17)21(26)27-3;/h4-12H,1,13-16H2,2-3H3,(H2,23,24,25);1H.
What are the key properties of methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 509.39 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111555172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).