methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

C14H30IN3O3 — CID 111607172

IUPACmethyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCC(C)(C)OC.I
InChIInChI=1S/C14H29N3O3.HI/c1-14(2,20-5)11-17-13(15-3)16-10-8-6-7-9-12(18)19-4;/h6-11H2,1-5H3,(H2,15,16,17);1H
InChIKeyZGRPIHOFHWRFMT-UHFFFAOYSA-N
MW415.32 g/mol
LogP1.93
Rot. Bonds9

About methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111607172) has the molecular formula C14H30IN3O3 and a molecular weight of 415.32 g/mol. Its IUPAC name is methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111607172
Molecular FormulaC14H30IN3O3
Molecular Weight415.32 g/mol
Exact Mass415.13
IUPAC Namemethyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCC(C)(C)OC.I
InChIInChI=1S/C14H29N3O3.HI/c1-14(2,20-5)11-17-13(15-3)16-10-8-6-7-9-12(18)19-4;/h6-11H2,1-5H3,(H2,15,16,17);1H
InChIKeyZGRPIHOFHWRFMT-UHFFFAOYSA-N
XLogP1.93
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 51.93
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 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111606744
methyl 7-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111610591
1-(2-methoxy-2-methylpropyl)-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111607254
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
1-(5,5-dimethylhexyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111606417
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
CID 110965079
methyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582004
methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111384225
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (CID 111607172) is methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is C/N=C(\NCCCCCC(=O)OC)NCC(C)(C)OC.I.
What is the InChIKey of methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is ZGRPIHOFHWRFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3.HI/c1-14(2,20-5)11-17-13(15-3)16-10-8-6-7-9-12(18)19-4;/h6-11H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 415.32 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111607172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).