4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

C17H29IN4O2 — CID 111894990

IUPAC4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCCOCC)cc1.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-18-16(22)15-9-7-14(8-10-15)13-21-17(19-5-2)20-11-12-23-6-3;/h7-10H,4-6,11-13H2,1-3H3,(H,18,22)(H2,19,20,21);1H
InChIKeyNPWMLSUDHIIMHR-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.15
Rot. Bonds9

About 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111894990) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111894990
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Name4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCCOCC)cc1.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-18-16(22)15-9-7-14(8-10-15)13-21-17(19-5-2)20-11-12-23-6-3;/h7-10H,4-6,11-13H2,1-3H3,(H,18,22)(H2,19,20,21);1H
InChIKeyNPWMLSUDHIIMHR-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

N-ethyl-4-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]benzamide
CID 110939088
N-ethyl-4-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110973138
N-(2-amino-2-oxoethyl)-4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111944699
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
N-butan-2-yl-4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111222156
4-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110939084
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111248470
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
N-ethyl-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942415

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111894990) is 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1ccc(C/N=C(\NCC)NCCOCC)cc1.I.
What is the InChIKey of 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is NPWMLSUDHIIMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-4-18-16(22)15-9-7-14(8-10-15)13-21-17(19-5-2)20-11-12-23-6-3;/h7-10H,4-6,11-13H2,1-3H3,(H,18,22)(H2,19,20,21);1H.
What are the key properties of 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;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 4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111894990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).