ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate

C25H33N3O5 — CID 19781155

IUPACethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate
SMILESCCOC(=O)c1cc(N=C(N)N)ccc1OCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1
InChIInChI=1S/C25H33N3O5/c1-6-31-23(30)19-13-17(28-24(26)27)7-8-20(19)32-12-11-25(5)10-9-18-16(4)21(29)14(2)15(3)22(18)33-25/h7-8,13,29H,6,9-12H2,1-5H3,(H4,26,27,28)
InChIKeyOYVRWDVEVBOHOV-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.95
Rot. Bonds7

About ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate

ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate (PubChem CID 19781155) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate
PubChem CID19781155
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nameethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate
SMILESCCOC(=O)c1cc(N=C(N)N)ccc1OCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1
InChIInChI=1S/C25H33N3O5/c1-6-31-23(30)19-13-17(28-24(26)27)7-8-20(19)32-12-11-25(5)10-9-18-16(4)21(29)14(2)15(3)22(18)33-25/h7-8,13,29H,6,9-12H2,1-5H3,(H4,26,27,28)
InChIKeyOYVRWDVEVBOHOV-UHFFFAOYSA-N
XLogP3.95
TPSA129.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
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 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate?
The IUPAC name of ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate (CID 19781155) is ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate is CCOC(=O)c1cc(N=C(N)N)ccc1OCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1.
What is the InChIKey of ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate?
The InChIKey is OYVRWDVEVBOHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-6-31-23(30)19-13-17(28-24(26)27)7-8-20(19)32-12-11-25(5)10-9-18-16(4)21(29)14(2)15(3)22(18)33-25/h7-8,13,29H,6,9-12H2,1-5H3,(H4,26,27,28).
What are the key properties of ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate?
ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate has a molecular weight of 455.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate is sourced from PubChem (CID 19781155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).