N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C17H20N2O4 — CID 135580381

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N/N=C/c3ccc(O)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C17H20N2O4/c1-15(2)16(3)8-9-17(15,23-14(16)22)13(21)19-18-10-11-4-6-12(20)7-5-11/h4-7,10,20H,8-9H2,1-3H3,(H,19,21)/b18-10+
InChIKeyZFJAJJMVEFGBKX-VCHYOVAHSA-N
MW316.36 g/mol
LogP1.96
Rot. Bonds3

About N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 135580381) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID135580381
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N/N=C/c3ccc(O)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C17H20N2O4/c1-15(2)16(3)8-9-17(15,23-14(16)22)13(21)19-18-10-11-4-6-12(20)7-5-11/h4-7,10,20H,8-9H2,1-3H3,(H,19,21)/b18-10+
InChIKeyZFJAJJMVEFGBKX-VCHYOVAHSA-N
XLogP1.96
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 135580381) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)N/N=C/c3ccc(O)cc3)(OC1=O)C2(C)C.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ZFJAJJMVEFGBKX-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-15(2)16(3)8-9-17(15,23-14(16)22)13(21)19-18-10-11-4-6-12(20)7-5-11/h4-7,10,20H,8-9H2,1-3H3,(H,19,21)/b18-10+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 135580381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).