1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

C22H31N5O3 — CID 24954515

IUPAC1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCc1ccc2c(c1)OCC/C2=N\N1CC(=O)N(CCCCN2CCN(C)CC2)C1=O
InChIInChI=1S/C22H31N5O3/c1-17-5-6-18-19(7-14-30-20(18)15-17)23-27-16-21(28)26(22(27)29)9-4-3-8-25-12-10-24(2)11-13-25/h5-6,15H,3-4,7-14,16H2,1-2H3/b23-19+
InChIKeyMYWVGUFQQLBPNY-FCDQGJHFSA-N
MW413.52 g/mol
LogP1.77
Rot. Bonds6

About 1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (PubChem CID 24954515) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
PubChem CID24954515
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILESCc1ccc2c(c1)OCC/C2=N\N1CC(=O)N(CCCCN2CCN(C)CC2)C1=O
InChIInChI=1S/C22H31N5O3/c1-17-5-6-18-19(7-14-30-20(18)15-17)23-27-16-21(28)26(22(27)29)9-4-3-8-25-12-10-24(2)11-13-25/h5-6,15H,3-4,7-14,16H2,1-2H3/b23-19+
InChIKeyMYWVGUFQQLBPNY-FCDQGJHFSA-N
XLogP1.77
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.77
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)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione (CID 24954515) is 1-[(E)-(7-methyl-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)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is Cc1ccc2c(c1)OCC/C2=N\N1CC(=O)N(CCCCN2CCN(C)CC2)C1=O.
What is the InChIKey of 1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
The InChIKey is MYWVGUFQQLBPNY-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-17-5-6-18-19(7-14-30-20(18)15-17)23-27-16-21(28)26(22(27)29)9-4-3-8-25-12-10-24(2)11-13-25/h5-6,15H,3-4,7-14,16H2,1-2H3/b23-19+.
What are the key properties of 1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione?
1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione has a molecular weight of 413.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(7-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24954515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).