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

C22H31N5O4 — CID 24953812

IUPAC1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C22H31N5O4/c1-24-10-12-25(13-11-24)8-3-4-9-26-21(28)16-27(22(26)29)23-19-7-14-31-20-6-5-17(30-2)15-18(19)20/h5-6,15H,3-4,7-14,16H2,1-2H3/b23-19+
InChIKeyBCCHQHOOYJQSLX-FCDQGJHFSA-N
MW429.52 g/mol
LogP1.47
Rot. Bonds7

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

1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (PubChem CID 24953812) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
PubChem CID24953812
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C22H31N5O4/c1-24-10-12-25(13-11-24)8-3-4-9-26-21(28)16-27(22(26)29)23-19-7-14-31-20-6-5-17(30-2)15-18(19)20/h5-6,15H,3-4,7-14,16H2,1-2H3/b23-19+
InChIKeyBCCHQHOOYJQSLX-FCDQGJHFSA-N
XLogP1.47
TPSA77.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.47
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-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (CID 24953812) is 1-[(E)-(6-methoxy-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-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2.
What is the InChIKey of 1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The InChIKey is BCCHQHOOYJQSLX-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-24-10-12-25(13-11-24)8-3-4-9-26-21(28)16-27(22(26)29)23-19-7-14-31-20-6-5-17(30-2)15-18(19)20/h5-6,15H,3-4,7-14,16H2,1-2H3/b23-19+.
What are the key properties of 1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione has a molecular weight of 429.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24953812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).