4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C17H29IN4O2 — CID 111944584

IUPAC4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCCCOCC.I
InChIInChI=1S/C17H28N4O2.HI/c1-3-19-17(20-11-5-6-12-23-4-2)21-13-14-7-9-15(10-8-14)16(18)22;/h7-10H,3-6,11-13H2,1-2H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyJSKYTLLQZYMECG-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.28
Rot. Bonds10

About 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111944584) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111944584
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Name4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCCCOCC.I
InChIInChI=1S/C17H28N4O2.HI/c1-3-19-17(20-11-5-6-12-23-4-2)21-13-14-7-9-15(10-8-14)16(18)22;/h7-10H,3-6,11-13H2,1-2H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyJSKYTLLQZYMECG-UHFFFAOYSA-N
XLogP2.28
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.28
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-(2-amino-2-oxoethyl)-4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111944699
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111943938
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
4-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]benzamide
CID 111579679
4-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111894990
N-butan-2-yl-4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111222156
4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111642604
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945937
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944125
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111944584) is 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCCCOCC.I.
What is the InChIKey of 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is JSKYTLLQZYMECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-3-19-17(20-11-5-6-12-23-4-2)21-13-14-7-9-15(10-8-14)16(18)22;/h7-10H,3-6,11-13H2,1-2H3,(H2,18,22)(H2,19,20,21);1H.
What are the key properties of 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111944584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).