3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C23H33ClIN5O — CID 111357797

IUPAC3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C23H32ClN5O.HI/c1-4-25-23(27-12-11-18-7-6-10-21(24)16-18)28-17-19-8-5-9-20(15-19)22(30)26-13-14-29(2)3;/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,26,30)(H2,25,27,28);1H
InChIKeyNEXKBWNJRFWKEI-UHFFFAOYSA-N
MW557.91 g/mol
LogP3.55
Rot. Bonds10

About 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111357797) has the molecular formula C23H33ClIN5O and a molecular weight of 557.91 g/mol. Its IUPAC name is 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
PubChem CID111357797
Molecular FormulaC23H33ClIN5O
Molecular Weight557.91 g/mol
Exact Mass557.14
IUPAC Name3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C23H32ClN5O.HI/c1-4-25-23(27-12-11-18-7-6-10-21(24)16-18)28-17-19-8-5-9-20(15-19)22(30)26-13-14-29(2)3;/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,26,30)(H2,25,27,28);1H
InChIKeyNEXKBWNJRFWKEI-UHFFFAOYSA-N
XLogP3.55
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.91
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111379640
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111240726
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111125576
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111233342
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111176116
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111652128
3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111902002

Frequently Asked Questions

What is the IUPAC name of 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111357797) is 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The InChIKey is NEXKBWNJRFWKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O.HI/c1-4-25-23(27-12-11-18-7-6-10-21(24)16-18)28-17-19-8-5-9-20(15-19)22(30)26-13-14-29(2)3;/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,26,30)(H2,25,27,28);1H.
What are the key properties of 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 557.91 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111357797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).