[(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

C29H30N4O5 — CID 23892998

About [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

[(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23892998) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
• PubChem CID: 23892998
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
• SMILES: CC(C)(/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(OCCO)cc1
• InChI: InChI=1S/C29H30N4O5/c1-29(2,16-15-26(35)33-25-6-4-3-5-24(25)31)27(21-9-13-23(14-10-21)37-18-17-34)38-28(36)32-22-11-7-20(19-30)8-12-22/h3-16,27,34H,17-18,31H2,1-2H3,(H,32,36)(H,33,35)/b16-15+/t27-/m1/s1
• InChIKey: GRKQPWNYHRESHH-QLWPUQSHSA-N
• XLogP: 5.02
• TPSA: 146.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

The IUPAC name of [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (CID 23892998) is [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

What is the SMILES notation for [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

The canonical SMILES for [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is CC(C)(/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(OCCO)cc1.

What is the InChIKey of [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

The InChIKey is GRKQPWNYHRESHH-QLWPUQSHSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-29(2,16-15-26(35)33-25-6-4-3-5-24(25)31)27(21-9-13-23(14-10-21)37-18-17-34)38-28(36)32-22-11-7-20(19-30)8-12-22/h3-16,27,34H,17-18,31H2,1-2H3,(H,32,36)(H,33,35)/b16-15+/t27-/m1/s1.

What are the key properties of [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

[(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 514.58 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23892998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).