methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

C20H34IN3O2 — CID 111892208

IUPACmethyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCCc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-20(2,3)17-11-9-16(10-12-17)13-15-23-19(21-4)22-14-7-6-8-18(24)25-5;/h9-12H,6-8,13-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyCZXUJRFGYNNRJN-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.65
Rot. Bonds8

About methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111892208) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111892208
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Namemethyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCCc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-20(2,3)17-11-9-16(10-12-17)13-15-23-19(21-4)22-14-7-6-8-18(24)25-5;/h9-12H,6-8,13-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyCZXUJRFGYNNRJN-UHFFFAOYSA-N
XLogP3.65
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.65
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'}

Analyze methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111420582
methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111215231
methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111589267
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
methyl 6-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111380111
methyl 6-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]hexanoate
CID 111245449
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 6-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111669675
methyl 7-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111669553
methyl 7-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111632181
methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111355009

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (CID 111892208) is methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCCc1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is CZXUJRFGYNNRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-20(2,3)17-11-9-16(10-12-17)13-15-23-19(21-4)22-14-7-6-8-18(24)25-5;/h9-12H,6-8,13-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111892208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).