2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide

C17H33IN4O2 — CID 109391363

IUPAC2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C17H32N4O2.HI/c1-5-18-17(19-11-8-15-9-12-23-13-10-15)20(4)14-16(22)21(6-2)7-3;/h9H,5-8,10-14H2,1-4H3,(H,18,19);1H
InChIKeyRMPSINNYXOMZPH-UHFFFAOYSA-N
MW452.38 g/mol
LogP2.11
Rot. Bonds8

About 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide

2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide (PubChem CID 109391363) has the molecular formula C17H33IN4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
PubChem CID109391363
Molecular FormulaC17H33IN4O2
Molecular Weight452.38 g/mol
Exact Mass452.16
IUPAC Name2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C17H32N4O2.HI/c1-5-18-17(19-11-8-15-9-12-23-13-10-15)20(4)14-16(22)21(6-2)7-3;/h9H,5-8,10-14H2,1-4H3,(H,18,19);1H
InChIKeyRMPSINNYXOMZPH-UHFFFAOYSA-N
XLogP2.11
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 109392002
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109392699
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109393021
N,N-diethyl-2-[[N-ethyl-N'-(4-morpholin-4-ylbutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009506
2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010490
1-[2-(3-chlorophenoxy)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109393027
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide
CID 111009757
methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate
CID 111010273
N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010242
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111010150
N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111010209

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide (CID 109391363) is 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide is CCN/C(=N\CCC1=CCOCC1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The InChIKey is RMPSINNYXOMZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2.HI/c1-5-18-17(19-11-8-15-9-12-23-13-10-15)20(4)14-16(22)21(6-2)7-3;/h9H,5-8,10-14H2,1-4H3,(H,18,19);1H.
What are the key properties of 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide is sourced from PubChem (CID 109391363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).