N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C21H38IN5O2 — CID 111944108

IUPACN-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCCCOCC.I
InChIInChI=1S/C21H37N5O2.HI/c1-5-22-21(24-12-7-8-15-28-6-2)25-17-18-10-9-11-19(16-18)20(27)23-13-14-26(3)4;/h9-11,16H,5-8,12-15,17H2,1-4H3,(H,23,27)(H2,22,24,25);1H
InChIKeyDFMLOXJJKRHLOF-UHFFFAOYSA-N
MW519.47 g/mol
LogP2.47
Rot. Bonds13

About N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111944108) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111944108
Molecular FormulaC21H38IN5O2
Molecular Weight519.47 g/mol
Exact Mass519.21
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCCCOCC.I
InChIInChI=1S/C21H37N5O2.HI/c1-5-22-21(24-12-7-8-15-28-6-2)25-17-18-10-9-11-19(16-18)20(27)23-13-14-26(3)4;/h9-11,16H,5-8,12-15,17H2,1-4H3,(H,23,27)(H2,22,24,25);1H
InChIKeyDFMLOXJJKRHLOF-UHFFFAOYSA-N
XLogP2.47
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 52.47
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-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111240726
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111652128
N-[2-(dimethylamino)ethyl]-3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111944106
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111357797
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407851
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111646879
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946139
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111944108) is N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCCCOCC.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is DFMLOXJJKRHLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-5-22-21(24-12-7-8-15-28-6-2)25-17-18-10-9-11-19(16-18)20(27)23-13-14-26(3)4;/h9-11,16H,5-8,12-15,17H2,1-4H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.47, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111944108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).