3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C21H29IN4O3 — CID 111410742

IUPAC3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C21H28N4O3.HI/c1-4-23-21(24-12-13-28-19-10-8-18(27-3)9-11-19)25-15-16-6-5-7-17(14-16)20(26)22-2;/h5-11,14H,4,12-13,15H2,1-3H3,(H,22,26)(H2,23,24,25);1H
InChIKeyPHLCRYCPAOWKRK-UHFFFAOYSA-N
MW512.39 g/mol
LogP2.81
Rot. Bonds9

About 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111410742) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111410742
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC Name3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C21H28N4O3.HI/c1-4-23-21(24-12-13-28-19-10-8-18(27-3)9-11-19)25-15-16-6-5-7-17(14-16)20(26)22-2;/h5-11,14H,4,12-13,15H2,1-3H3,(H,22,26)(H2,23,24,25);1H
InChIKeyPHLCRYCPAOWKRK-UHFFFAOYSA-N
XLogP2.81
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 52.81
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

3-[[[ethylamino-(3-phenoxypropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111418612
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
3-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632782
3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110926823
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111456460
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111456461
N-ethyl-3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410438
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111641195

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111410742) is 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is PHLCRYCPAOWKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-4-23-21(24-12-13-28-19-10-8-18(27-3)9-11-19)25-15-16-6-5-7-17(14-16)20(26)22-2;/h5-11,14H,4,12-13,15H2,1-3H3,(H,22,26)(H2,23,24,25);1H.
What are the key properties of 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111410742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).