tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate

C14H20N2O4 — CID 6898702

IUPACtert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate
SMILESCOc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(17)16-15-9-10-6-7-11(18-4)12(8-10)19-5/h6-9H,1-5H3,(H,16,17)/b15-9+
InChIKeyRDQMYPKCIQCAHK-OQLLNIDSSA-N
MW280.32 g/mol
LogP2.56
Rot. Bonds4

About tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate

tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate (PubChem CID 6898702) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate
PubChem CID6898702
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nametert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate
SMILESCOc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(17)16-15-9-10-6-7-11(18-4)12(8-10)19-5/h6-9H,1-5H3,(H,16,17)/b15-9+
InChIKeyRDQMYPKCIQCAHK-OQLLNIDSSA-N
XLogP2.56
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate (CID 6898702) is tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate is COc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate?
The InChIKey is RDQMYPKCIQCAHK-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)20-13(17)16-15-9-10-6-7-11(18-4)12(8-10)19-5/h6-9H,1-5H3,(H,16,17)/b15-9+.
What are the key properties of tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate?
tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate has a molecular weight of 280.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 6898702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).