N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide

C23H30N4O2 — CID 111563374

IUPACN-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C23H30N4O2/c1-2-24-23(25-13-10-18-8-9-21-20(16-18)12-15-29-21)26-14-11-22(28)27-17-19-6-4-3-5-7-19/h3-9,16H,2,10-15,17H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyOBIZBNJMPRMZTA-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.43
Rot. Bonds9

About N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide

N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide (PubChem CID 111563374) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide
PubChem CID111563374
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C23H30N4O2/c1-2-24-23(25-13-10-18-8-9-21-20(16-18)12-15-29-21)26-14-11-22(28)27-17-19-6-4-3-5-7-19/h3-9,16H,2,10-15,17H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyOBIZBNJMPRMZTA-UHFFFAOYSA-N
XLogP2.43
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.43
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'}

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Related Compounds

N-cyclohexyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide
CID 111563934
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111563130
N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111562355
ethyl 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]butanoate
CID 111563790
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111563348
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111562933
N-benzyl-3-[bis(ethylamino)methylideneamino]propanamide
CID 110916950
ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate
CID 111562630
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111563323
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-benzylacetamide
CID 111379863
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111563958
N-cyclopropyl-2-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111563542

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide?
The IUPAC name of N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide (CID 111563374) is N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NCc1ccccc1)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide?
The InChIKey is OBIZBNJMPRMZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-2-24-23(25-13-10-18-8-9-21-20(16-18)12-15-29-21)26-14-11-22(28)27-17-19-6-4-3-5-7-19/h3-9,16H,2,10-15,17H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide?
N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide has a molecular weight of 394.52 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide is sourced from PubChem (CID 111563374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).