N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide

C17H29IN4O2 — CID 110939561

IUPACN-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCOC.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-18-17(19-11-12-23-3)20-13-16(22)21(5-2)14-15-9-7-6-8-10-15;/h6-10H,4-5,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyVMSQZGUGXXTTGM-UHFFFAOYSA-N
MW448.35 g/mol
LogP1.85
Rot. Bonds9

About N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide

N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110939561) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110939561
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC NameN-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCOC.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-18-17(19-11-12-23-3)20-13-16(22)21(5-2)14-15-9-7-6-8-10-15;/h6-10H,4-5,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyVMSQZGUGXXTTGM-UHFFFAOYSA-N
XLogP1.85
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 51.85
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

N-benzyl-N-ethyl-2-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111338904
N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927262
N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111349051
N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904893
N-benzyl-2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110957199
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942282
2-[[[3-(dibenzylamino)propylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033439
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
N-benzyl-N-ethyl-2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111251230
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111779079
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111004820
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide (CID 110939561) is N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCOC.I.
What is the InChIKey of N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is VMSQZGUGXXTTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-4-18-17(19-11-12-23-3)20-13-16(22)21(5-2)14-15-9-7-6-8-10-15;/h6-10H,4-5,11-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide?
N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110939561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).