ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

C16H34IN3O3 — CID 111606744

IUPACethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCC(C)(C)OC.I
InChIInChI=1S/C16H33N3O3.HI/c1-6-22-14(20)11-9-7-8-10-12-18-15(17-4)19-13-16(2,3)21-5;/h6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyPHJDNRZIUDEHPN-UHFFFAOYSA-N
MW443.37 g/mol
LogP2.71
Rot. Bonds11

About ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111606744) has the molecular formula C16H34IN3O3 and a molecular weight of 443.37 g/mol. Its IUPAC name is ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111606744
Molecular FormulaC16H34IN3O3
Molecular Weight443.37 g/mol
Exact Mass443.16
IUPAC Nameethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCC(C)(C)OC.I
InChIInChI=1S/C16H33N3O3.HI/c1-6-22-14(20)11-9-7-8-10-12-18-15(17-4)19-13-16(2,3)21-5;/h6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyPHJDNRZIUDEHPN-UHFFFAOYSA-N
XLogP2.71
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.71
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'}

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Related Compounds

methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111710307
ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
1-(2-methoxy-2-methylpropyl)-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111607254
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722
ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate
CID 110982893
ethyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582016
methyl 7-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111610591
1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111606417
3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111605384
ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111651816

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 111606744) is ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is CCOC(=O)CCCCCCN/C(=N\C)NCC(C)(C)OC.I.
What is the InChIKey of ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is PHJDNRZIUDEHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3.HI/c1-6-22-14(20)11-9-7-8-10-12-18-15(17-4)19-13-16(2,3)21-5;/h6-13H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 443.37 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111606744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).