methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide

C19H32IN3O3 — CID 111718291

IUPACmethyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccc(C(=O)OC)cc1)C(C)C.I
InChIInChI=1S/C19H31N3O3.HI/c1-6-25-17(14(2)3)11-12-21-19(20-4)22-13-15-7-9-16(10-8-15)18(23)24-5;/h7-10,14,17H,6,11-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyWMVWZGVBONKBDQ-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.21
Rot. Bonds9

About methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide

methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111718291) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111718291
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Namemethyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccc(C(=O)OC)cc1)C(C)C.I
InChIInChI=1S/C19H31N3O3.HI/c1-6-25-17(14(2)3)11-12-21-19(20-4)22-13-15-7-9-16(10-8-15)18(23)24-5;/h7-10,14,17H,6,11-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyWMVWZGVBONKBDQ-UHFFFAOYSA-N
XLogP3.21
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.21
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-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide with MolForge

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Related Compounds

4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111716942
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111716972
1-[(4-cyanophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718336
1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111718781
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111718708
1-(3-ethoxy-4-methylpentyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111717230
4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111718316
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111718291) is methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide is CCOC(CCN/C(=N\C)NCc1ccc(C(=O)OC)cc1)C(C)C.I.
What is the InChIKey of methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is WMVWZGVBONKBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-6-25-17(14(2)3)11-12-21-19(20-4)22-13-15-7-9-16(10-8-15)18(23)24-5;/h7-10,14,17H,6,11-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111718291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).