methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide

C15H33IN4O2 — CID 111248544

IUPACmethyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCN(C(C)C)C(C)C)NCCC(=O)OC.I
InChIInChI=1S/C15H32N4O2.HI/c1-7-16-15(17-9-8-14(20)21-6)18-10-11-19(12(2)3)13(4)5;/h12-13H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyWEWJHKHZMQRYCS-UHFFFAOYSA-N
MW428.36 g/mol
LogP1.84
Rot. Bonds9

About methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111248544) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111248544
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Namemethyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCN(C(C)C)C(C)C)NCCC(=O)OC.I
InChIInChI=1S/C15H32N4O2.HI/c1-7-16-15(17-9-8-14(20)21-6)18-10-11-19(12(2)3)13(4)5;/h12-13H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyWEWJHKHZMQRYCS-UHFFFAOYSA-N
XLogP1.84
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111691760
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111247386
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111247572
methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate
CID 111178828
1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111573658
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396
N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111247194
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine
CID 111587845
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
1-[2-(diethylsulfamoyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111764143
1-[2-(2-butoxyethoxy)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111499432

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111248544) is methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide is CCN/C(=N\CCN(C(C)C)C(C)C)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is WEWJHKHZMQRYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-7-16-15(17-9-8-14(20)21-6)18-10-11-19(12(2)3)13(4)5;/h12-13H,7-11H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111248544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).