2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid

C20H26N2O4 — CID 7859165

IUPAC2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/OCCNC(=O)c1ccccc1C(=O)O)C2
InChIInChI=1S/C20H26N2O4/c1-19(2)13-8-9-20(19,3)16(12-13)22-26-11-10-21-17(23)14-6-4-5-7-15(14)18(24)25/h4-7,13H,8-12H2,1-3H3,(H,21,23)(H,24,25)/b22-16+/t13-,20+/m0/s1
InChIKeyPXZIAKMWWBUZSJ-HSMUBZEOSA-N
MW358.44 g/mol
LogP3.33
Rot. Bonds6

About 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid

2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid (PubChem CID 7859165) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid
PubChem CID7859165
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/OCCNC(=O)c1ccccc1C(=O)O)C2
InChIInChI=1S/C20H26N2O4/c1-19(2)13-8-9-20(19,3)16(12-13)22-26-11-10-21-17(23)14-6-4-5-7-15(14)18(24)25/h4-7,13H,8-12H2,1-3H3,(H,21,23)(H,24,25)/b22-16+/t13-,20+/m0/s1
InChIKeyPXZIAKMWWBUZSJ-HSMUBZEOSA-N
XLogP3.33
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-oxo-3-[(2Z)-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]propyl]benzamide
CID 9087348
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 4633669
2-fluoro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328031
N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate
CID 4773871
2-(2-cyclobutylethylcarbamoyl)benzoic acid
CID 113478591
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide
CID 5031149
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
(2R)-1-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-3-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
CID 23375786
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 22524906
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid (CID 7859165) is 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid is CC1(C)[C@H]2CC[C@]1(C)/C(=N/OCCNC(=O)c1ccccc1C(=O)O)C2.
What is the InChIKey of 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid?
The InChIKey is PXZIAKMWWBUZSJ-HSMUBZEOSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-19(2)13-8-9-20(19,3)16(12-13)22-26-11-10-21-17(23)14-6-4-5-7-15(14)18(24)25/h4-7,13H,8-12H2,1-3H3,(H,21,23)(H,24,25)/b22-16+/t13-,20+/m0/s1.
What are the key properties of 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid?
2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid has a molecular weight of 358.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid is sourced from PubChem (CID 7859165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).