methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide

C12H26IN3O2 — CID 111128892

IUPACmethyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCC(=O)OC.I
InChIInChI=1S/C12H25N3O2.HI/c1-4-6-7-9-14-12(13-5-2)15-10-8-11(16)17-3;/h4-10H2,1-3H3,(H2,13,14,15);1H
InChIKeyYSNVJJHYPAROSB-UHFFFAOYSA-N
MW371.26 g/mol
LogP1.91
Rot. Bonds8

About methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide

methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide (PubChem CID 111128892) has the molecular formula C12H26IN3O2 and a molecular weight of 371.26 g/mol. Its IUPAC name is methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
PubChem CID111128892
Molecular FormulaC12H26IN3O2
Molecular Weight371.26 g/mol
Exact Mass371.11
IUPAC Namemethyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCC(=O)OC.I
InChIInChI=1S/C12H25N3O2.HI/c1-4-6-7-9-14-12(13-5-2)15-10-8-11(16)17-3;/h4-10H2,1-3H3,(H2,13,14,15);1H
InChIKeyYSNVJJHYPAROSB-UHFFFAOYSA-N
XLogP1.91
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 51.91
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 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide with MolForge

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Related Compounds

methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111161076
methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111608709
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111248544
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111130141
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide (CID 111128892) is methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide is CCCCC/N=C(\NCC)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide?
The InChIKey is YSNVJJHYPAROSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2.HI/c1-4-6-7-9-14-12(13-5-2)15-10-8-11(16)17-3;/h4-10H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide?
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide has a molecular weight of 371.26 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide is sourced from PubChem (CID 111128892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).