methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide

C20H32IN3O3 — CID 111576110

IUPACmethyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C20H31N3O3.HI/c1-21-20(22-13-14-26-18-7-5-3-4-6-8-18)23-15-16-9-11-17(12-10-16)19(24)25-2;/h9-12,18H,3-8,13-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyOBNBSYDLWBGZFK-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.50
Rot. Bonds7

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

methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111576110) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111576110
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC Namemethyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C20H31N3O3.HI/c1-21-20(22-13-14-26-18-7-5-3-4-6-8-18)23-15-16-9-11-17(12-10-16)19(24)25-2;/h9-12,18H,3-8,13-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyOBNBSYDLWBGZFK-UHFFFAOYSA-N
XLogP3.50
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide with MolForge

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Related Compounds

1-(2-cycloheptyloxyethyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111575344
N-butan-2-yl-4-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111397409
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111575224
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111397081
3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111575145
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111397673
methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111575968
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111576248
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394100

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111576110) is methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCc1ccc(C(=O)OC)cc1.I.
What is the InChIKey of methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is OBNBSYDLWBGZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-21-20(22-13-14-26-18-7-5-3-4-6-8-18)23-15-16-9-11-17(12-10-16)19(24)25-2;/h9-12,18H,3-8,13-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide?
methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111576110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).