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

C25H37N5O4 — CID 89040286

IUPAC1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCCCC(O)c1ccc2c(c1)/C(=N/N1CC(=O)N(C(CCC)N3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C25H37N5O4/c1-4-6-21(31)18-8-9-22-19(16-18)20(10-15-34-22)26-29-17-24(32)30(25(29)33)23(7-5-2)28-13-11-27(3)12-14-28/h8-9,16,21,23,31H,4-7,10-15,17H2,1-3H3/b26-20+
InChIKeyKKQOWBJXPRFJPL-LHLOQNFPSA-N
MW471.60 g/mol
LogP2.64
Rot. Bonds8

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

1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (PubChem CID 89040286) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
PubChem CID89040286
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Name1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCCCC(O)c1ccc2c(c1)/C(=N/N1CC(=O)N(C(CCC)N3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C25H37N5O4/c1-4-6-21(31)18-8-9-22-19(16-18)20(10-15-34-22)26-29-17-24(32)30(25(29)33)23(7-5-2)28-13-11-27(3)12-14-28/h8-9,16,21,23,31H,4-7,10-15,17H2,1-3H3/b26-20+
InChIKeyKKQOWBJXPRFJPL-LHLOQNFPSA-N
XLogP2.64
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (CID 89040286) is 1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is CCCC(O)c1ccc2c(c1)/C(=N/N1CC(=O)N(C(CCC)N3CCN(C)CC3)C1=O)CCO2.
What is the InChIKey of 1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The InChIKey is KKQOWBJXPRFJPL-LHLOQNFPSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-4-6-21(31)18-8-9-22-19(16-18)20(10-15-34-22)26-29-17-24(32)30(25(29)33)23(7-5-2)28-13-11-27(3)12-14-28/h8-9,16,21,23,31H,4-7,10-15,17H2,1-3H3/b26-20+.
What are the key properties of 1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione has a molecular weight of 471.60 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[6-(1-hydroxybutyl)-2,3-dihydrochromen-4-ylidene]amino]-3-[1-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 89040286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).