1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione

C24H30N4O3 — CID 9241916

IUPAC1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c29-21-22(30)28(24-13-17-10-18(14-24)12-19(11-17)15-24)23(31)27(21)16-25-6-8-26(9-7-25)20-4-2-1-3-5-20/h1-5,17-19H,6-16H2
InChIKeySKKHKUZGRIZYJA-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.53
Rot. Bonds4

About 1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione

1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 9241916) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID9241916
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c29-21-22(30)28(24-13-17-10-18(14-24)12-19(11-17)15-24)23(31)27(21)16-25-6-8-26(9-7-25)20-4-2-1-3-5-20/h1-5,17-19H,6-16H2
InChIKeySKKHKUZGRIZYJA-UHFFFAOYSA-N
XLogP2.53
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione (CID 9241916) is 1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione is O=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is SKKHKUZGRIZYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c29-21-22(30)28(24-13-17-10-18(14-24)12-19(11-17)15-24)23(31)27(21)16-25-6-8-26(9-7-25)20-4-2-1-3-5-20/h1-5,17-19H,6-16H2.
What are the key properties of 1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione?
1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 422.53 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 9241916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).