N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide

C25H25IN2O3 — CID 167109919

About N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide

N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide (PubChem CID 167109919) has the molecular formula C25H25IN2O3 and a molecular weight of 528.39 g/mol. Its IUPAC name is N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide.

Molecular Properties

• Compound Name: N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide
• PubChem CID: 167109919
• Molecular Formula: C25H25IN2O3
• Molecular Weight: 528.39 g/mol
• Exact Mass: 528.09
• IUPAC Name: N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(N)C(=O)I)cc1)c1ccccc1
• InChI: InChI=1S/C25H25IN2O3/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(29)13-9-19)20-10-14-22(15-11-20)31-17-16-28(27)25(26)30/h3-15,29H,2,16-17,27H2,1H3/b24-23-
• InChIKey: LCVULMXEMPMHCC-VHXPQNKSSA-N
• XLogP: 5.87
• TPSA: 75.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.39
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide?

The IUPAC name of N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide (CID 167109919) is N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide.

What is the SMILES notation for N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide?

The canonical SMILES for N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(N)C(=O)I)cc1)c1ccccc1.

What is the InChIKey of N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide?

The InChIKey is LCVULMXEMPMHCC-VHXPQNKSSA-N. The full InChI is InChI=1S/C25H25IN2O3/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(29)13-9-19)20-10-14-22(15-11-20)31-17-16-28(27)25(26)30/h3-15,29H,2,16-17,27H2,1H3/b24-23-.

What are the key properties of N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide?

N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide has a molecular weight of 528.39 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide is sourced from PubChem (CID 167109919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).