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

C27H27N3O7 — CID 23920953

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

[(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23920953) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is [(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

• Compound Name: [(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• PubChem CID: 23920953
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: [(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• SMILES: Nc1ccccc1NC(=O)/C=C/C[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cccc(OCCO)c1
• InChI: InChI=1S/C27H27N3O7/c28-21-7-1-2-8-22(21)30-26(32)10-4-9-23(18-5-3-6-20(15-18)34-14-13-31)37-27(33)29-19-11-12-24-25(16-19)36-17-35-24/h1-8,10-12,15-16,23,31H,9,13-14,17,28H2,(H,29,33)(H,30,32)/b10-4+/t23-/m1/s1
• InChIKey: PBYWVEUNMBHCSG-YTARHJBPSA-N
• XLogP: 4.24
• TPSA: 141.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.24
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,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The IUPAC name of [(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23920953) is [(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

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

The canonical SMILES for [(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is Nc1ccccc1NC(=O)/C=C/C[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cccc(OCCO)c1.

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

The InChIKey is PBYWVEUNMBHCSG-YTARHJBPSA-N. The full InChI is InChI=1S/C27H27N3O7/c28-21-7-1-2-8-22(21)30-26(32)10-4-9-23(18-5-3-6-20(15-18)34-14-13-31)37-27(33)29-19-11-12-24-25(16-19)36-17-35-24/h1-8,10-12,15-16,23,31H,9,13-14,17,28H2,(H,29,33)(H,30,32)/b10-4+/t23-/m1/s1.

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

[(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 505.53 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23920953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).