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

C20H35IN4O — CID 111128100

IUPAC3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N/Cc1cccc(C(=O)NC)c1)NCC.I
InChIInChI=1S/C20H34N4O.HI/c1-5-8-10-16(6-2)14-23-20(22-7-3)24-15-17-11-9-12-18(13-17)19(25)21-4;/h9,11-13,16H,5-8,10,14-15H2,1-4H3,(H,21,25)(H2,22,23,24);1H
InChIKeyQEYSACAUCQQYRL-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.94
Rot. Bonds10

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

3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111128100) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111128100
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N/Cc1cccc(C(=O)NC)c1)NCC.I
InChIInChI=1S/C20H34N4O.HI/c1-5-8-10-16(6-2)14-23-20(22-7-3)24-15-17-11-9-12-18(13-17)19(25)21-4;/h9,11-13,16H,5-8,10,14-15H2,1-4H3,(H,21,25)(H2,22,23,24);1H
InChIKeyQEYSACAUCQQYRL-UHFFFAOYSA-N
XLogP3.94
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110943750
3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111659709
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111900292
3-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203248
5-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908128
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111128100) is 3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCCCC(CC)CN/C(=N/Cc1cccc(C(=O)NC)c1)NCC.I.
What is the InChIKey of 3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is QEYSACAUCQQYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-5-8-10-16(6-2)14-23-20(22-7-3)24-15-17-11-9-12-18(13-17)19(25)21-4;/h9,11-13,16H,5-8,10,14-15H2,1-4H3,(H,21,25)(H2,22,23,24);1H.
What are the key properties of 3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111128100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).