2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+)

C22H24Cl2FeN2O — CID 3052345

About 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+)

2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+) (PubChem CID 3052345) has the molecular formula C22H24Cl2FeN2O and a molecular weight of 459.20 g/mol. Its IUPAC name is 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

• Compound Name: 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+)
• PubChem CID: 3052345
• Molecular Formula: C22H24Cl2FeN2O
• Molecular Weight: 459.20 g/mol
• Exact Mass: 458.06
• IUPAC Name: 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+)
• SMILES: O=C(Cc1ccc(N(CCCl)CCCl)cc1)Nc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C17H19Cl2N2O.C5H5.Fe/c18-9-11-21(12-10-19)16-7-5-14(6-8-16)13-17(22)20-15-3-1-2-4-15;1-2-4-5-3-1;/h1-8H,9-13H2,(H,20,22);1-5H;/q2*-1;+2
• InChIKey: BTGYYWWGEUMBTK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.20
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+)?

The IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+) (CID 3052345) is 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+).

What is the SMILES notation for 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+)?

The canonical SMILES for 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+) is O=C(Cc1ccc(N(CCCl)CCCl)cc1)Nc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+)?

The InChIKey is BTGYYWWGEUMBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N2O.C5H5.Fe/c18-9-11-21(12-10-19)16-7-5-14(6-8-16)13-17(22)20-15-3-1-2-4-15;1-2-4-5-3-1;/h1-8H,9-13H2,(H,20,22);1-5H;/q2*-1;+2.

What are the key properties of 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+)?

2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 459.20 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 3052345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).