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

C17H29IN4O2 — CID 111222028

IUPAC3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCOCC.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-19-17(20-10-7-11-23-5-2)21-13-14-8-6-9-15(12-14)16(22)18-3;/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,18,22)(H2,19,20,21);1H
InChIKeyBNWQDZQVKZTPGF-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.15
Rot. Bonds9

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

3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111222028) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111222028
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Name3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCOCC.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-19-17(20-10-7-11-23-5-2)21-13-14-8-6-9-15(12-14)16(22)18-3;/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,18,22)(H2,19,20,21);1H
InChIKeyBNWQDZQVKZTPGF-UHFFFAOYSA-N
XLogP2.15
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.15
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-(3-phenoxypropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111418612
3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110926823
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111456460
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111456461
3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111403709
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607
3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111410742
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111240726
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111222028) is 3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCOCC.I.
What is the InChIKey of 3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is BNWQDZQVKZTPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-4-19-17(20-10-7-11-23-5-2)21-13-14-8-6-9-15(12-14)16(22)18-3;/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,18,22)(H2,19,20,21);1H.
What are the key properties of 3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111222028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).