5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione

C17H21Cl2N5O3 — CID 121437901

About 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione

5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 121437901) has the molecular formula C17H21Cl2N5O3 and a molecular weight of 414.29 g/mol. Its IUPAC name is 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
• PubChem CID: 121437901
• Molecular Formula: C17H21Cl2N5O3
• Molecular Weight: 414.29 g/mol
• Exact Mass: 413.10
• IUPAC Name: 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
• SMILES: NCC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
• InChI: InChI=1S/C17H21Cl2N5O3/c18-11-7-12(19)9-13(8-11)23-3-5-24(6-4-23)14(25)1-2-17(10-20)15(26)21-16(27)22-17/h7-9H,1-6,10,20H2,(H2,21,22,26,27)
• InChIKey: AHFNCXLUDZUXTJ-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.29
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?

The IUPAC name of 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (CID 121437901) is 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is NCC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O.

What is the InChIKey of 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?

The InChIKey is AHFNCXLUDZUXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O3/c18-11-7-12(19)9-13(8-11)23-3-5-24(6-4-23)14(25)1-2-17(10-20)15(26)21-16(27)22-17/h7-9H,1-6,10,20H2,(H2,21,22,26,27).

What are the key properties of 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?

5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 414.29 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 121437901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).