1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

C25H37N5O4 — CID 24954881

IUPAC1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C25H37N5O4/c1-3-4-16-33-20-7-8-23-21(18-20)22(9-17-34-23)26-30-19-24(31)29(25(30)32)11-6-5-10-28-14-12-27(2)13-15-28/h7-8,18H,3-6,9-17,19H2,1-2H3/b26-22+
InChIKeyPGTQCTFVHYAZLD-XTCLZLMSSA-N
MW471.60 g/mol
LogP2.64
Rot. Bonds10

About 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (PubChem CID 24954881) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
PubChem CID24954881
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Name1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C25H37N5O4/c1-3-4-16-33-20-7-8-23-21(18-20)22(9-17-34-23)26-30-19-24(31)29(25(30)32)11-6-5-10-28-14-12-27(2)13-15-28/h7-8,18H,3-6,9-17,19H2,1-2H3/b26-22+
InChIKeyPGTQCTFVHYAZLD-XTCLZLMSSA-N
XLogP2.64
TPSA77.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (CID 24954881) is 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2.
What is the InChIKey of 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The InChIKey is PGTQCTFVHYAZLD-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-3-4-16-33-20-7-8-23-21(18-20)22(9-17-34-23)26-30-19-24(31)29(25(30)32)11-6-5-10-28-14-12-27(2)13-15-28/h7-8,18H,3-6,9-17,19H2,1-2H3/b26-22+.
What are the key properties of 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione has a molecular weight of 471.60 g/mol, XLogP of 2.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24954881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).