3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H24N2O5 — CID 4569518

IUPAC3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCOc1ccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C20H24N2O5/c1-2-3-10-27-15-8-6-12(7-9-15)18(23)21-22-19(24)16-13-4-5-14(11-13)17(16)20(25)26/h4-9,13-14,16-17H,2-3,10-11H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyPYGNXAANFMXGPR-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.15
Rot. Bonds7

About 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4569518) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4569518
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCOc1ccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C20H24N2O5/c1-2-3-10-27-15-8-6-12(7-9-15)18(23)21-22-19(24)16-13-4-5-14(11-13)17(16)20(25)26/h4-9,13-14,16-17H,2-3,10-11H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyPYGNXAANFMXGPR-UHFFFAOYSA-N
XLogP2.15
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4569518) is 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCOc1ccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1.
What is the InChIKey of 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PYGNXAANFMXGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-2-3-10-27-15-8-6-12(7-9-15)18(23)21-22-19(24)16-13-4-5-14(11-13)17(16)20(25)26/h4-9,13-14,16-17H,2-3,10-11H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-butoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4569518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).