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

C19H33IN4O3 — CID 111650355

IUPACmethyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(=O)OC)cc1)NCCN(C)CCCOC.I
InChIInChI=1S/C19H32N4O3.HI/c1-20-19(22-12-14-23(2)13-5-15-25-3)21-11-10-16-6-8-17(9-7-16)18(24)26-4;/h6-9H,5,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyNTUPFQCFYQUIFO-UHFFFAOYSA-N
MW492.40 g/mol
LogP1.77
Rot. Bonds11

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

methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111650355) has the molecular formula C19H33IN4O3 and a molecular weight of 492.40 g/mol. Its IUPAC name is methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
PubChem CID111650355
Molecular FormulaC19H33IN4O3
Molecular Weight492.40 g/mol
Exact Mass492.16
IUPAC Namemethyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(=O)OC)cc1)NCCN(C)CCCOC.I
InChIInChI=1S/C19H32N4O3.HI/c1-20-19(22-12-14-23(2)13-5-15-25-3)21-11-10-16-6-8-17(9-7-16)18(24)26-4;/h6-9H,5,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyNTUPFQCFYQUIFO-UHFFFAOYSA-N
XLogP1.77
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide with MolForge

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Related Compounds

N-[4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111653524
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174
ethyl 4-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111650977
1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111228804
2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111652307
4-bromo-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111651244
methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560
1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170160
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111651268

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111650355) is methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide is C/N=C(/NCCc1ccc(C(=O)OC)cc1)NCCN(C)CCCOC.I.
What is the InChIKey of methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The InChIKey is NTUPFQCFYQUIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3.HI/c1-20-19(22-12-14-23(2)13-5-15-25-3)21-11-10-16-6-8-17(9-7-16)18(24)26-4;/h6-9H,5,10-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 492.40 g/mol, XLogP of 1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111650355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).