N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C17H22N2O — CID 23350614

IUPACN-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccccc1)C2
InChIInChI=1S/C17H22N2O/c1-16(2)13-9-10-17(16,3)14(11-13)18-19-15(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,19,20)/b18-14+/t13-,17-/m0/s1
InChIKeyFOWJXEQPTLNNRI-TXYXMOQLSA-N
MW270.38 g/mol
LogP3.62
Rot. Bonds2

About N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 23350614) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID23350614
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC NameN-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccccc1)C2
InChIInChI=1S/C17H22N2O/c1-16(2)13-9-10-17(16,3)14(11-13)18-19-15(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,19,20)/b18-14+/t13-,17-/m0/s1
InChIKeyFOWJXEQPTLNNRI-TXYXMOQLSA-N
XLogP3.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 23350614) is N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccccc1)C2.
What is the InChIKey of N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is FOWJXEQPTLNNRI-TXYXMOQLSA-N. The full InChI is InChI=1S/C17H22N2O/c1-16(2)13-9-10-17(16,3)14(11-13)18-19-15(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,19,20)/b18-14+/t13-,17-/m0/s1.
What are the key properties of N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 270.38 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 23350614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).