ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate

C20H26N2O5 — CID 10595571

IUPACethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate
SMILES[H]/N=C(\OCC)c1ccc2oc(C(=O)NCCCCCC(=O)OCC)cc2c1
InChIInChI=1S/C20H26N2O5/c1-3-25-18(23)8-6-5-7-11-22-20(24)17-13-15-12-14(19(21)26-4-2)9-10-16(15)27-17/h9-10,12-13,21H,3-8,11H2,1-2H3,(H,22,24)/b21-19-
InChIKeyFLOAYAGIRCKTLY-VZCXRCSSSA-N
MW374.44 g/mol
LogP3.65
Rot. Bonds10

About ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate

ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate (PubChem CID 10595571) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate
PubChem CID10595571
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nameethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate
SMILES[H]/N=C(\OCC)c1ccc2oc(C(=O)NCCCCCC(=O)OCC)cc2c1
InChIInChI=1S/C20H26N2O5/c1-3-25-18(23)8-6-5-7-11-22-20(24)17-13-15-12-14(19(21)26-4-2)9-10-16(15)27-17/h9-10,12-13,21H,3-8,11H2,1-2H3,(H,22,24)/b21-19-
InChIKeyFLOAYAGIRCKTLY-VZCXRCSSSA-N
XLogP3.65
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-amino-N-octyl-1-benzofuran-2-carboxamide
CID 115565943
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
5-bromo-N-pentyl-1-benzofuran-2-carboxamide
CID 19225268
ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 55101977
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate
CID 67671771
N-[3-(2-bromoethoxy)propyl]-5-methyl-1-benzofuran-2-carboxamide
CID 106307633
methyl 6-[(5-methylfuran-2-carbonyl)amino]hexanoate
CID 43404643

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate?
The IUPAC name of ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate (CID 10595571) is ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate is [H]/N=C(\OCC)c1ccc2oc(C(=O)NCCCCCC(=O)OCC)cc2c1.
What is the InChIKey of ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate?
The InChIKey is FLOAYAGIRCKTLY-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-3-25-18(23)8-6-5-7-11-22-20(24)17-13-15-12-14(19(21)26-4-2)9-10-16(15)27-17/h9-10,12-13,21H,3-8,11H2,1-2H3,(H,22,24)/b21-19-.
What are the key properties of ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate?
ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate has a molecular weight of 374.44 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate is sourced from PubChem (CID 10595571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).