N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C16H35IN4O3 — CID 111405254

IUPACN-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C16H34N4O3.HI/c1-6-17-15(19-8-7-11-23-13-12-22-5)20-10-9-18-14(21)16(2,3)4;/h6-13H2,1-5H3,(H,18,21)(H2,17,19,20);1H
InChIKeyJCZALHKKZHBOEC-UHFFFAOYSA-N
MW458.39 g/mol
LogP1.37
Rot. Bonds11

About N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111405254) has the molecular formula C16H35IN4O3 and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111405254
Molecular FormulaC16H35IN4O3
Molecular Weight458.39 g/mol
Exact Mass458.18
IUPAC NameN-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C16H34N4O3.HI/c1-6-17-15(19-8-7-11-23-13-12-22-5)20-10-9-18-14(21)16(2,3)4;/h6-13H2,1-5H3,(H,18,21)(H2,17,19,20);1H
InChIKeyJCZALHKKZHBOEC-UHFFFAOYSA-N
XLogP1.37
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111832238
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111404770
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111609003
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605
1-[3-(dimethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406491
N-[2-[[N-ethyl-N'-[3-(furan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111399205
1-[3-(diethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405703
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111946727
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111840212

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111405254) is N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CCCOCCOC)NCCNC(=O)C(C)(C)C.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is JCZALHKKZHBOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3.HI/c1-6-17-15(19-8-7-11-23-13-12-22-5)20-10-9-18-14(21)16(2,3)4;/h6-13H2,1-5H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111405254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).