[(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate

C22H36N2O6 — CID 10025383

IUPAC[(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate
SMILESCCOC(=O)O/N=C(\N)c1cc(C(C)(C)C)c(OCOCCOC)c(C(C)(C)C)c1
InChIInChI=1S/C22H36N2O6/c1-9-28-20(25)30-24-19(23)15-12-16(21(2,3)4)18(17(13-15)22(5,6)7)29-14-27-11-10-26-8/h12-13H,9-11,14H2,1-8H3,(H2,23,24)
InChIKeyCVIWNPRCADPRDY-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.07
Rot. Bonds9

About [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate

[(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate (PubChem CID 10025383) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate.

Molecular Properties

Compound Name[(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate
PubChem CID10025383
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name[(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate
SMILESCCOC(=O)O/N=C(\N)c1cc(C(C)(C)C)c(OCOCCOC)c(C(C)(C)C)c1
InChIInChI=1S/C22H36N2O6/c1-9-28-20(25)30-24-19(23)15-12-16(21(2,3)4)18(17(13-15)22(5,6)7)29-14-27-11-10-26-8/h12-13H,9-11,14H2,1-8H3,(H2,23,24)
InChIKeyCVIWNPRCADPRDY-UHFFFAOYSA-N
XLogP4.07
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate?
The IUPAC name of [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate (CID 10025383) is [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate.
What is the SMILES notation for [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate?
The canonical SMILES for [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate is CCOC(=O)O/N=C(\N)c1cc(C(C)(C)C)c(OCOCCOC)c(C(C)(C)C)c1.
What is the InChIKey of [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate?
The InChIKey is CVIWNPRCADPRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-9-28-20(25)30-24-19(23)15-12-16(21(2,3)4)18(17(13-15)22(5,6)7)29-14-27-11-10-26-8/h12-13H,9-11,14H2,1-8H3,(H2,23,24).
What are the key properties of [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate?
[(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate has a molecular weight of 424.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]methylidene]amino] ethyl carbonate is sourced from PubChem (CID 10025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).