1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione

C25H36N4O4 — CID 44593314

IUPAC1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione
SMILESCCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIInChI=1S/C25H36N4O4/c1-2-3-16-32-20-9-10-23-21(18-20)22(11-17-33-23)26-29-19-24(30)28(25(29)31)15-8-7-14-27-12-5-4-6-13-27/h9-10,18H,2-8,11-17,19H2,1H3/b26-22+
InChIKeyQNGOGRWIZKPKHV-XTCLZLMSSA-N
MW456.59 g/mol
LogP3.88
Rot. Bonds10

About 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione

1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione (PubChem CID 44593314) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione
PubChem CID44593314
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione
SMILESCCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIInChI=1S/C25H36N4O4/c1-2-3-16-32-20-9-10-23-21(18-20)22(11-17-33-23)26-29-19-24(30)28(25(29)31)15-8-7-14-27-12-5-4-6-13-27/h9-10,18H,2-8,11-17,19H2,1H3/b26-22+
InChIKeyQNGOGRWIZKPKHV-XTCLZLMSSA-N
XLogP3.88
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
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)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione (CID 44593314) is 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione is CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2.
What is the InChIKey of 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione?
The InChIKey is QNGOGRWIZKPKHV-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-2-3-16-32-20-9-10-23-21(18-20)22(11-17-33-23)26-29-19-24(30)28(25(29)31)15-8-7-14-27-12-5-4-6-13-27/h9-10,18H,2-8,11-17,19H2,1H3/b26-22+.
What are the key properties of 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione?
1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione has a molecular weight of 456.59 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-butoxy-2,3-dihydrochromen-4-ylidene)amino]-3-(4-piperidin-1-ylbutyl)imidazolidine-2,4-dione is sourced from PubChem (CID 44593314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).