2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid

C28H29N5O5 — CID 59495456

About 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid

2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid (PubChem CID 59495456) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid
• PubChem CID: 59495456
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2C(=O)O)c2ccc(OCC=C)c(OCC=C)c2)cc1
• InChI: InChI=1S/C28H29N5O5/c1-3-15-37-23-14-11-19(17-24(23)38-16-4-2)25(31-20-12-9-18(10-13-20)26(29)30)27(34)33-32-22-8-6-5-7-21(22)28(35)36/h3-14,17,25,31-32H,1-2,15-16H2,(H3,29,30)(H,33,34)(H,35,36)
• InChIKey: XMNPLFRAIBDKIA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 158.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid?

The IUPAC name of 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid (CID 59495456) is 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid.

What is the SMILES notation for 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid?

The canonical SMILES for 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2C(=O)O)c2ccc(OCC=C)c(OCC=C)c2)cc1.

What is the InChIKey of 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid?

The InChIKey is XMNPLFRAIBDKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-3-15-37-23-14-11-19(17-24(23)38-16-4-2)25(31-20-12-9-18(10-13-20)26(29)30)27(34)33-32-22-8-6-5-7-21(22)28(35)36/h3-14,17,25,31-32H,1-2,15-16H2,(H3,29,30)(H,33,34)(H,35,36).

What are the key properties of 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid?

2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid has a molecular weight of 515.57 g/mol, XLogP of 4.09, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid is sourced from PubChem (CID 59495456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).