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

C21H29N5O3 — CID 24954513

IUPAC1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
SMILESCc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C21H29N5O3/c1-16-4-5-19-17(14-16)18(6-13-29-19)22-26-15-20(27)25(21(26)28)8-3-7-24-11-9-23(2)10-12-24/h4-5,14H,3,6-13,15H2,1-2H3/b22-18+
InChIKeyPERQXAHKPJQDGS-RELWKKBWSA-N
MW399.50 g/mol
LogP1.38
Rot. Bonds5

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

1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione (PubChem CID 24954513) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
PubChem CID24954513
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
SMILESCc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C21H29N5O3/c1-16-4-5-19-17(14-16)18(6-13-29-19)22-26-15-20(27)25(21(26)28)8-3-7-24-11-9-23(2)10-12-24/h4-5,14H,3,6-13,15H2,1-2H3/b22-18+
InChIKeyPERQXAHKPJQDGS-RELWKKBWSA-N
XLogP1.38
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione (CID 24954513) is 1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione is Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2.
What is the InChIKey of 1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione?
The InChIKey is PERQXAHKPJQDGS-RELWKKBWSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-16-4-5-19-17(14-16)18(6-13-29-19)22-26-15-20(27)25(21(26)28)8-3-7-24-11-9-23(2)10-12-24/h4-5,14H,3,6-13,15H2,1-2H3/b22-18+.
What are the key properties of 1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione?
1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione has a molecular weight of 399.50 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-3-[3-(4-methylpiperazin-1-yl)propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24954513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).