ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide

C16H32IN3O2 — CID 110992528

IUPACethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NC1CCCC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-3-21-15(20)12-6-4-5-9-13-18-16(17-2)19-14-10-7-8-11-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyNCKCMVJEOWQDKJ-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.23
Rot. Bonds9

About ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide

ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide (PubChem CID 110992528) has the molecular formula C16H32IN3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
PubChem CID110992528
Molecular FormulaC16H32IN3O2
Molecular Weight425.36 g/mol
Exact Mass425.15
IUPAC Nameethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NC1CCCC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-3-21-15(20)12-6-4-5-9-13-18-16(17-2)19-14-10-7-8-11-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyNCKCMVJEOWQDKJ-UHFFFAOYSA-N
XLogP3.23
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.23
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

ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111143171
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate
CID 111018205
benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028777
ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
CID 110992531
ethyl 7-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111911064
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722
ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
ethyl 4-(cyclopentylcarbamothioylamino)butanoate
CID 116508955
ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785158
ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111606744

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide (CID 110992528) is ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide is CCOC(=O)CCCCCCN/C(=N\C)NC1CCCC1.I.
What is the InChIKey of ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide?
The InChIKey is NCKCMVJEOWQDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.HI/c1-3-21-15(20)12-6-4-5-9-13-18-16(17-2)19-14-10-7-8-11-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide?
ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide is sourced from PubChem (CID 110992528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).