1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione

C20H26N4O5 — CID 35416419

IUPAC1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CN2CCN(C(=O)c3ccc(OC)cc3)CC2)C1=O
InChIInChI=1S/C20H26N4O5/c1-3-4-9-23-18(26)19(27)24(20(23)28)14-21-10-12-22(13-11-21)17(25)15-5-7-16(29-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3
InChIKeyLSGRHXOPJMWJNC-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.00
Rot. Bonds7

About 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione

1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione (PubChem CID 35416419) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
PubChem CID35416419
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CN2CCN(C(=O)c3ccc(OC)cc3)CC2)C1=O
InChIInChI=1S/C20H26N4O5/c1-3-4-9-23-18(26)19(27)24(20(23)28)14-21-10-12-22(13-11-21)17(25)15-5-7-16(29-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3
InChIKeyLSGRHXOPJMWJNC-UHFFFAOYSA-N
XLogP1.00
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione (CID 35416419) is 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione is CCCCN1C(=O)C(=O)N(CN2CCN(C(=O)c3ccc(OC)cc3)CC2)C1=O.
What is the InChIKey of 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione?
The InChIKey is LSGRHXOPJMWJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-3-4-9-23-18(26)19(27)24(20(23)28)14-21-10-12-22(13-11-21)17(25)15-5-7-16(29-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione?
1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione has a molecular weight of 402.45 g/mol, XLogP of 1.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 35416419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).