1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione

C30H34ClN5O4 — CID 118705976

About 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione

1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione (PubChem CID 118705976) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione
• PubChem CID: 118705976
• Molecular Formula: C30H34ClN5O4
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.23
• IUPAC Name: 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione
• SMILES: O=C1CN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1CCCCN1CCN(C[C@@H](O)c2ccccc2)CC1
• InChI: InChI=1S/C30H34ClN5O4/c31-25-10-8-24(9-11-25)28-13-12-26(40-28)20-32-36-22-29(38)35(30(36)39)15-5-4-14-33-16-18-34(19-17-33)21-27(37)23-6-2-1-3-7-23/h1-3,6-13,20,27,37H,4-5,14-19,21-22H2/b32-20+/t27-/m1/s1
• InChIKey: NAKOTACEMIPVOT-RLBGMPNZSA-N
• XLogP: 4.33
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione (CID 118705976) is 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione is O=C1CN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1CCCCN1CCN(C[C@@H](O)c2ccccc2)CC1.

What is the InChIKey of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione?

The InChIKey is NAKOTACEMIPVOT-RLBGMPNZSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c31-25-10-8-24(9-11-25)28-13-12-26(40-28)20-32-36-22-29(38)35(30(36)39)15-5-4-14-33-16-18-34(19-17-33)21-27(37)23-6-2-1-3-7-23/h1-3,6-13,20,27,37H,4-5,14-19,21-22H2/b32-20+/t27-/m1/s1.

What are the key properties of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione?

1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione has a molecular weight of 564.09 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 118705976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).