3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C24H35IN4O3 — CID 109460515

IUPAC3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C24H34N4O3.HI/c1-5-25-24(27-21-11-7-12-22(18-21)31-16-8-15-30-4)26-14-13-19-9-6-10-20(17-19)23(29)28(2)3;/h6-7,9-12,17-18H,5,8,13-16H2,1-4H3,(H2,25,26,27);1H
InChIKeyPEWJWPGSHHGKSR-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.04
Rot. Bonds11

About 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 109460515) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID109460515
Molecular FormulaC24H35IN4O3
Molecular Weight554.47 g/mol
Exact Mass554.18
IUPAC Name3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C24H34N4O3.HI/c1-5-25-24(27-21-11-7-12-22(18-21)31-16-8-15-30-4)26-14-13-19-9-6-10-20(17-19)23(29)28(2)3;/h6-7,9-12,17-18H,5,8,13-16H2,1-4H3,(H2,25,26,27);1H
InChIKeyPEWJWPGSHHGKSR-UHFFFAOYSA-N
XLogP4.04
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
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

4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460557
3-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109461402
3-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667855
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
3-[2-[[ethylamino-[2-(3-fluorophenoxy)ethylamino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111669286
3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632762
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460189
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219
3-[2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668524
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 109460515) is 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is PEWJWPGSHHGKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-5-25-24(27-21-11-7-12-22(18-21)31-16-8-15-30-4)26-14-13-19-9-6-10-20(17-19)23(29)28(2)3;/h6-7,9-12,17-18H,5,8,13-16H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 109460515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).