ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate

C23H25N3O6 — CID 19361857

IUPACethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(NC(=O)c3ccc(/C(N)=N\C(=O)OC)cc3)ccc2O1
InChIInChI=1S/C23H25N3O6/c1-3-31-20(27)13-18-10-8-16-12-17(9-11-19(16)32-18)25-22(28)15-6-4-14(5-7-15)21(24)26-23(29)30-2/h4-7,9,11-12,18H,3,8,10,13H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyFHMZIJPCELOXNT-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.06
Rot. Bonds6

About ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 19361857) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID19361857
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Nameethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(NC(=O)c3ccc(/C(N)=N\C(=O)OC)cc3)ccc2O1
InChIInChI=1S/C23H25N3O6/c1-3-31-20(27)13-18-10-8-16-12-17(9-11-19(16)32-18)25-22(28)15-6-4-14(5-7-15)21(24)26-23(29)30-2/h4-7,9,11-12,18H,3,8,10,13H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyFHMZIJPCELOXNT-UHFFFAOYSA-N
XLogP3.06
TPSA129.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate (CID 19361857) is ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate is CCOC(=O)CC1CCc2cc(NC(=O)c3ccc(/C(N)=N\C(=O)OC)cc3)ccc2O1.
What is the InChIKey of ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is FHMZIJPCELOXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-3-31-20(27)13-18-10-8-16-12-17(9-11-19(16)32-18)25-22(28)15-6-4-14(5-7-15)21(24)26-23(29)30-2/h4-7,9,11-12,18H,3,8,10,13H2,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 439.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 19361857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).