N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide

C23H32N2O — CID 7320555

IUPACN-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccccc1)[C@@]1(C)CC2=C(CCCC2(C)C)C[C@H]1C
InChIInChI=1S/C23H32N2O/c1-16-14-19-12-9-13-22(3,4)20(19)15-23(16,5)17(2)24-25-21(26)18-10-7-6-8-11-18/h6-8,10-11,16H,9,12-15H2,1-5H3,(H,25,26)/b24-17-/t16-,23+/m1/s1
InChIKeyLJFIFYWCVHSVRF-HJNGVSFBSA-N
MW352.52 g/mol
LogP5.74
Rot. Bonds3

About N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide

N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide (PubChem CID 7320555) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide
PubChem CID7320555
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC NameN-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccccc1)[C@@]1(C)CC2=C(CCCC2(C)C)C[C@H]1C
InChIInChI=1S/C23H32N2O/c1-16-14-19-12-9-13-22(3,4)20(19)15-23(16,5)17(2)24-25-21(26)18-10-7-6-8-11-18/h6-8,10-11,16H,9,12-15H2,1-5H3,(H,25,26)/b24-17-/t16-,23+/m1/s1
InChIKeyLJFIFYWCVHSVRF-HJNGVSFBSA-N
XLogP5.74
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide?
The IUPAC name of N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide (CID 7320555) is N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide.
What is the SMILES notation for N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide?
The canonical SMILES for N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide is C/C(=N/NC(=O)c1ccccc1)[C@@]1(C)CC2=C(CCCC2(C)C)C[C@H]1C.
What is the InChIKey of N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide?
The InChIKey is LJFIFYWCVHSVRF-HJNGVSFBSA-N. The full InChI is InChI=1S/C23H32N2O/c1-16-14-19-12-9-13-22(3,4)20(19)15-23(16,5)17(2)24-25-21(26)18-10-7-6-8-11-18/h6-8,10-11,16H,9,12-15H2,1-5H3,(H,25,26)/b24-17-/t16-,23+/m1/s1.
What are the key properties of N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide?
N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide has a molecular weight of 352.52 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[(2S,3R)-2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethylideneamino]benzamide is sourced from PubChem (CID 7320555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).