N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

C16H35IN4O2 — CID 111941816

IUPACN,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCOCC(C)C)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C16H34N4O2.HI/c1-6-17-16(19-11-12-22-13-14(4)5)18-10-9-15(21)20(7-2)8-3;/h14H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyRTFYNYKPPCLBPL-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.09
Rot. Bonds11

About N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111941816) has the molecular formula C16H35IN4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111941816
Molecular FormulaC16H35IN4O2
Molecular Weight442.39 g/mol
Exact Mass442.18
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCOCC(C)C)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C16H34N4O2.HI/c1-6-17-16(19-11-12-22-13-14(4)5)18-10-9-15(21)20(7-2)8-3;/h14H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyRTFYNYKPPCLBPL-UHFFFAOYSA-N
XLogP2.09
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.09
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'}

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Related Compounds

propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate
CID 111941501
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111895626
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111941972
N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111941788
3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942097
N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111401584
1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125004
N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942170
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
N,N-diethyl-3-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide
CID 111416899

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111941816) is N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCOCC(C)C)NCCC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is RTFYNYKPPCLBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2.HI/c1-6-17-16(19-11-12-22-13-14(4)5)18-10-9-15(21)20(7-2)8-3;/h14H,6-13H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111941816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).