N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide

C17H20N2O3 — CID 135455162

IUPACN-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H20N2O3/c1-11(15-13(20)9-17(2,3)10-14(15)21)18-19-16(22)12-7-5-4-6-8-12/h4-8,20H,9-10H2,1-3H3,(H,19,22)/b18-11-
InChIKeyKXFLYZGPXRZFQJ-WQRHYEAKSA-N
MW300.36 g/mol
LogP2.99
Rot. Bonds3

About N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide

N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide (PubChem CID 135455162) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide
PubChem CID135455162
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H20N2O3/c1-11(15-13(20)9-17(2,3)10-14(15)21)18-19-16(22)12-7-5-4-6-8-12/h4-8,20H,9-10H2,1-3H3,(H,19,22)/b18-11-
InChIKeyKXFLYZGPXRZFQJ-WQRHYEAKSA-N
XLogP2.99
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'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 N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide?
The IUPAC name of N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide (CID 135455162) is N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide?
The canonical SMILES for N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide is C/C(=N/NC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide?
The InChIKey is KXFLYZGPXRZFQJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11(15-13(20)9-17(2,3)10-14(15)21)18-19-16(22)12-7-5-4-6-8-12/h4-8,20H,9-10H2,1-3H3,(H,19,22)/b18-11-.
What are the key properties of N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide?
N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide has a molecular weight of 300.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]benzamide is sourced from PubChem (CID 135455162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).