3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C23H34IN5O — CID 111390376

IUPAC3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCN(CC)c1ccccc1.I
InChIInChI=1S/C23H33N5O.HI/c1-4-25-23(27-18-19-11-9-12-20(17-19)22(29)24-3)26-15-10-16-28(5-2)21-13-7-6-8-14-21;/h6-9,11-14,17H,4-5,10,15-16,18H2,1-3H3,(H,24,29)(H2,25,26,27);1H
InChIKeyVNADFBKUQGCFTG-UHFFFAOYSA-N
MW523.46 g/mol
LogP3.64
Rot. Bonds10

About 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111390376) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111390376
Molecular FormulaC23H34IN5O
Molecular Weight523.46 g/mol
Exact Mass523.18
IUPAC Name3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCN(CC)c1ccccc1.I
InChIInChI=1S/C23H33N5O.HI/c1-4-25-23(27-18-19-11-9-12-20(17-19)22(29)24-3)26-15-10-16-28(5-2)21-13-7-6-8-14-21;/h6-9,11-14,17H,4-5,10,15-16,18H2,1-3H3,(H,24,29)(H2,25,26,27);1H
InChIKeyVNADFBKUQGCFTG-UHFFFAOYSA-N
XLogP3.64
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
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

3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111330448
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[ethylamino-(3-phenoxypropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111418612
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
2-[3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768012
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607
N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111390183
3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111403709
3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631761
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111324457

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111390376) is 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCN(CC)c1ccccc1.I.
What is the InChIKey of 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is VNADFBKUQGCFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-4-25-23(27-18-19-11-9-12-20(17-19)22(29)24-3)26-15-10-16-28(5-2)21-13-7-6-8-14-21;/h6-9,11-14,17H,4-5,10,15-16,18H2,1-3H3,(H,24,29)(H2,25,26,27);1H.
What are the key properties of 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111390376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).