methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

C15H32IN3O3 — CID 111711118

IUPACmethyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C15H31N3O3.HI/c1-15(2,3)12(20-5)11-18-14(16-4)17-10-8-7-9-13(19)21-6;/h12H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyHLSHRSJDACUWNK-UHFFFAOYSA-N
MW429.34 g/mol
LogP2.17
Rot. Bonds8

About methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111711118) has the molecular formula C15H32IN3O3 and a molecular weight of 429.34 g/mol. Its IUPAC name is methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111711118
Molecular FormulaC15H32IN3O3
Molecular Weight429.34 g/mol
Exact Mass429.15
IUPAC Namemethyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C15H31N3O3.HI/c1-15(2,3)12(20-5)11-18-14(16-4)17-10-8-7-9-13(19)21-6;/h12H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyHLSHRSJDACUWNK-UHFFFAOYSA-N
XLogP2.17
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.17
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

ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111710307
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006
3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111710045
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
CID 110965079
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
N-[3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111711080
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (CID 111711118) is methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCC(OC)C(C)(C)C.I.
What is the InChIKey of methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is HLSHRSJDACUWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3.HI/c1-15(2,3)12(20-5)11-18-14(16-4)17-10-8-7-9-13(19)21-6;/h12H,7-11H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 429.34 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111711118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).