N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

C21H35IN4O2 — CID 111575884

IUPACN-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)NCCOC1CCCCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-17-8-7-9-18(16-17)20(26)23-12-13-24-21(22-2)25-14-15-27-19-10-5-3-4-6-11-19;/h7-9,16,19H,3-6,10-15H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyOUUXKTDPMUVBAB-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.25
Rot. Bonds8

About N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 111575884) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
PubChem CID111575884
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC NameN-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)NCCOC1CCCCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-17-8-7-9-18(16-17)20(26)23-12-13-24-21(22-2)25-14-15-27-19-10-5-3-4-6-11-19;/h7-9,16,19H,3-6,10-15H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyOUUXKTDPMUVBAB-UHFFFAOYSA-N
XLogP3.25
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
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

3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111575145
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111398263
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111693410
N-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111161670
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111606934
3-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632441
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111959723
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
CID 110967266
methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111576110
N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111575676
N-[3-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111575917

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 111575884) is N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(C)c1)NCCOC1CCCCCC1.I.
What is the InChIKey of N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The InChIKey is OUUXKTDPMUVBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-17-8-7-9-18(16-17)20(26)23-12-13-24-21(22-2)25-14-15-27-19-10-5-3-4-6-11-19;/h7-9,16,19H,3-6,10-15H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 111575884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).