ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate

C22H35N3O3 — CID 111562630

IUPACethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OCC)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C22H35N3O3/c1-3-23-22(24-14-8-6-5-7-9-21(26)27-4-2)25-15-12-18-10-11-20-19(17-18)13-16-28-20/h10-11,17H,3-9,12-16H2,1-2H3,(H2,23,24,25)
InChIKeyGWSOSTRIURODSH-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.23
Rot. Bonds12

About ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate

ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate (PubChem CID 111562630) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate
PubChem CID111562630
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nameethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OCC)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C22H35N3O3/c1-3-23-22(24-14-8-6-5-7-9-21(26)27-4-2)25-15-12-18-10-11-20-19(17-18)13-16-28-20/h10-11,17H,3-9,12-16H2,1-2H3,(H2,23,24,25)
InChIKeyGWSOSTRIURODSH-UHFFFAOYSA-N
XLogP3.23
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.23
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

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]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111562403
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111563977
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111563130
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111563958
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111563760
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111563759
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111562880
N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide
CID 111563374
ethyl 7-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111171134
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111563323
N-cyclohexyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide
CID 111563934

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate?
The IUPAC name of ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate (CID 111562630) is ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate?
The canonical SMILES for ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate is CCN/C(=N\CCCCCCC(=O)OCC)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate?
The InChIKey is GWSOSTRIURODSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-3-23-22(24-14-8-6-5-7-9-21(26)27-4-2)25-15-12-18-10-11-20-19(17-18)13-16-28-20/h10-11,17H,3-9,12-16H2,1-2H3,(H2,23,24,25).
What are the key properties of ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate?
ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate has a molecular weight of 389.54 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate is sourced from PubChem (CID 111562630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).