methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide

C21H28IN3O2 — CID 111199397

IUPACmethyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C21H27N3O2.HI/c1-22-21(23-15-6-9-17-7-4-3-5-8-17)24-16-14-18-10-12-19(13-11-18)20(25)26-2;/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyJTLUAUVPPQIZBH-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.43
Rot. Bonds8

About methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111199397) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
PubChem CID111199397
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Namemethyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C21H27N3O2.HI/c1-22-21(23-15-6-9-17-7-4-3-5-8-17)24-16-14-18-10-12-19(13-11-18)20(25)26-2;/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyJTLUAUVPPQIZBH-UHFFFAOYSA-N
XLogP3.43
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174
methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162310
ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111198968
methyl 4-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111360610
methyl 4-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111402240
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198733
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
methyl 2-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111135278
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111199397) is methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide is C/N=C(\NCCCc1ccccc1)NCCc1ccc(C(=O)OC)cc1.I.
What is the InChIKey of methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The InChIKey is JTLUAUVPPQIZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-22-21(23-15-6-9-17-7-4-3-5-8-17)24-16-14-18-10-12-19(13-11-18)20(25)26-2;/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111199397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).