4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

C22H32N4O3 — CID 111354862

IUPAC4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCOCCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCc1ccco1
InChIInChI=1S/C22H32N4O3/c1-4-28-15-6-13-23-22(24-14-12-20-7-5-16-29-20)25-17-18-8-10-19(11-9-18)21(27)26(2)3/h5,7-11,16H,4,6,12-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyVIVZGIZXRGYYQN-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.69
Rot. Bonds11

About 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111354862) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111354862
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCOCCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCc1ccco1
InChIInChI=1S/C22H32N4O3/c1-4-28-15-6-13-23-22(24-14-12-20-7-5-16-29-20)25-17-18-8-10-19(11-9-18)21(27)26(2)3/h5,7-11,16H,4,6,12-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyVIVZGIZXRGYYQN-UHFFFAOYSA-N
XLogP2.69
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-[[[butylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111353450
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084
4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111353451
4-[[[[2-(furan-2-yl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111651658
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
CID 110051410
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111769882
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111240850
4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110938837
2-[[(3-ethoxypropylamino)-(furan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110938503
4-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111356496
1-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111354862) is 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is CCOCCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCc1ccco1.
What is the InChIKey of 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is VIVZGIZXRGYYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-4-28-15-6-13-23-22(24-14-12-20-7-5-16-29-20)25-17-18-8-10-19(11-9-18)21(27)26(2)3/h5,7-11,16H,4,6,12-15,17H2,1-3H3,(H2,23,24,25).
What are the key properties of 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 400.52 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111354862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).