1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione

C22H26ClN5O3 — CID 10388708

IUPAC1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione
SMILESO=C1CN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1CCCCN1CCNCC1
InChIInChI=1S/C22H26ClN5O3/c23-18-5-3-17(4-6-18)20-8-7-19(31-20)15-25-28-16-21(29)27(22(28)30)12-2-1-11-26-13-9-24-10-14-26/h3-8,15,24H,1-2,9-14,16H2/b25-15+
InChIKeyXNIVKBOABXGBLB-MFKUBSTISA-N
MW443.94 g/mol
LogP2.88
Rot. Bonds8

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

1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione (PubChem CID 10388708) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione
PubChem CID10388708
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione
SMILESO=C1CN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1CCCCN1CCNCC1
InChIInChI=1S/C22H26ClN5O3/c23-18-5-3-17(4-6-18)20-8-7-19(31-20)15-25-28-16-21(29)27(22(28)30)12-2-1-11-26-13-9-24-10-14-26/h3-8,15,24H,1-2,9-14,16H2/b25-15+
InChIKeyXNIVKBOABXGBLB-MFKUBSTISA-N
XLogP2.88
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione (CID 10388708) is 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione is O=C1CN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1CCCCN1CCNCC1.
What is the InChIKey of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione?
The InChIKey is XNIVKBOABXGBLB-MFKUBSTISA-N. The full InChI is InChI=1S/C22H26ClN5O3/c23-18-5-3-17(4-6-18)20-8-7-19(31-20)15-25-28-16-21(29)27(22(28)30)12-2-1-11-26-13-9-24-10-14-26/h3-8,15,24H,1-2,9-14,16H2/b25-15+.
What are the key properties of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione?
1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione has a molecular weight of 443.94 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione is sourced from PubChem (CID 10388708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).