[(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

C28H29N3O7 — CID 23920925

About [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

[(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23920925) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• PubChem CID: 23920925
• Molecular Formula: C28H29N3O7
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• SMILES: C[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cccc(OCCO)c1
• InChI: InChI=1S/C28H29N3O7/c1-18(9-12-26(33)31-23-8-3-2-7-22(23)29)27(19-5-4-6-21(15-19)35-14-13-32)38-28(34)30-20-10-11-24-25(16-20)37-17-36-24/h2-12,15-16,18,27,32H,13-14,17,29H2,1H3,(H,30,34)(H,31,33)/b12-9+/t18-,27+/m1/s1
• InChIKey: XIYCGMCFBSPXFP-INHKVLSFSA-N
• XLogP: 4.49
• TPSA: 141.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The IUPAC name of [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23920925) is [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

What is the SMILES notation for [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The canonical SMILES for [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is C[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cccc(OCCO)c1.

What is the InChIKey of [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The InChIKey is XIYCGMCFBSPXFP-INHKVLSFSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-18(9-12-26(33)31-23-8-3-2-7-22(23)29)27(19-5-4-6-21(15-19)35-14-13-32)38-28(34)30-20-10-11-24-25(16-20)37-17-36-24/h2-12,15-16,18,27,32H,13-14,17,29H2,1H3,(H,30,34)(H,31,33)/b12-9+/t18-,27+/m1/s1.

What are the key properties of [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

[(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 519.55 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23920925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).