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

C23H33N5O4 — CID 44593031

IUPAC3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione
SMILESCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C23H33N5O4/c1-3-14-31-18-5-6-21-19(16-18)20(7-15-32-21)24-28-17-22(29)27(23(28)30)9-4-8-26-12-10-25(2)11-13-26/h5-6,16H,3-4,7-15,17H2,1-2H3/b24-20+
InChIKeyQMLKOAIFZYNZEQ-HIXSDJFHSA-N
MW443.55 g/mol
LogP1.86
Rot. Bonds8

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

3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione (PubChem CID 44593031) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione
PubChem CID44593031
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione
SMILESCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIInChI=1S/C23H33N5O4/c1-3-14-31-18-5-6-21-19(16-18)20(7-15-32-21)24-28-17-22(29)27(23(28)30)9-4-8-26-12-10-25(2)11-13-26/h5-6,16H,3-4,7-15,17H2,1-2H3/b24-20+
InChIKeyQMLKOAIFZYNZEQ-HIXSDJFHSA-N
XLogP1.86
TPSA77.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.86
H-Bond Donors ≤ 50
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 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione (CID 44593031) is 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione is CCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2.
What is the InChIKey of 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione?
The InChIKey is QMLKOAIFZYNZEQ-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-3-14-31-18-5-6-21-19(16-18)20(7-15-32-21)24-28-17-22(29)27(23(28)30)9-4-8-26-12-10-25(2)11-13-26/h5-6,16H,3-4,7-15,17H2,1-2H3/b24-20+.
What are the key properties of 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione?
3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione has a molecular weight of 443.55 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[(E)-(6-propoxy-2,3-dihydrochromen-4-ylidene)amino]imidazolidine-2,4-dione is sourced from PubChem (CID 44593031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).