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

C15H32IN3O2 — CID 111161076

IUPACpropan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCC(=O)OC(C)C.I
InChIInChI=1S/C15H31N3O2.HI/c1-5-7-8-9-11-17-15(16-6-2)18-12-10-14(19)20-13(3)4;/h13H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyCVSDFHNNWUANTA-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.08
Rot. Bonds10

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

propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide (PubChem CID 111161076) has the molecular formula C15H32IN3O2 and a molecular weight of 413.34 g/mol. Its IUPAC name is propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide
PubChem CID111161076
Molecular FormulaC15H32IN3O2
Molecular Weight413.34 g/mol
Exact Mass413.15
IUPAC Namepropan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCC(=O)OC(C)C.I
InChIInChI=1S/C15H31N3O2.HI/c1-5-7-8-9-11-17-15(16-6-2)18-12-10-14(19)20-13(3)4;/h13H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyCVSDFHNNWUANTA-UHFFFAOYSA-N
XLogP3.08
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.08
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 propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111627085
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
propan-2-yl 3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanoate
CID 110941130
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111130141
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate
CID 111941501
N-butan-2-yl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129353
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide
CID 136925787
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide (CID 111161076) is propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide is CCCCCC/N=C(\NCC)NCCC(=O)OC(C)C.I.
What is the InChIKey of propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide?
The InChIKey is CVSDFHNNWUANTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2.HI/c1-5-7-8-9-11-17-15(16-6-2)18-12-10-14(19)20-13(3)4;/h13H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide?
propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide has a molecular weight of 413.34 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide is sourced from PubChem (CID 111161076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).