3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione

C33H36N4O2 — CID 22960995

IUPAC3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
SMILES[C-]#[N+]C1(c2ccccc2)CCN(CC(C)CN2C(=O)NC(c3ccc(C)cc3)(c3ccc(C)cc3)C2=O)CC1
InChIInChI=1S/C33H36N4O2/c1-24-10-14-28(15-11-24)33(29-16-12-25(2)13-17-29)30(38)37(31(39)35-33)23-26(3)22-36-20-18-32(34-4,19-21-36)27-8-6-5-7-9-27/h5-17,26H,18-23H2,1-3H3,(H,35,39)
InChIKeyXWFHXDHIVUGABF-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.65
Rot. Bonds7

About 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione

3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 22960995) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
PubChem CID22960995
Molecular FormulaC33H36N4O2
Molecular Weight520.68 g/mol
Exact Mass520.28
IUPAC Name3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
SMILES[C-]#[N+]C1(c2ccccc2)CCN(CC(C)CN2C(=O)NC(c3ccc(C)cc3)(c3ccc(C)cc3)C2=O)CC1
InChIInChI=1S/C33H36N4O2/c1-24-10-14-28(15-11-24)33(29-16-12-25(2)13-17-29)30(38)37(31(39)35-33)23-26(3)22-36-20-18-32(34-4,19-21-36)27-8-6-5-7-9-27/h5-17,26H,18-23H2,1-3H3,(H,35,39)
InChIKeyXWFHXDHIVUGABF-UHFFFAOYSA-N
XLogP5.65
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione (CID 22960995) is 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione is [C-]#[N+]C1(c2ccccc2)CCN(CC(C)CN2C(=O)NC(c3ccc(C)cc3)(c3ccc(C)cc3)C2=O)CC1.
What is the InChIKey of 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?
The InChIKey is XWFHXDHIVUGABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c1-24-10-14-28(15-11-24)33(29-16-12-25(2)13-17-29)30(38)37(31(39)35-33)23-26(3)22-36-20-18-32(34-4,19-21-36)27-8-6-5-7-9-27/h5-17,26H,18-23H2,1-3H3,(H,35,39).
What are the key properties of 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?
3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 520.68 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 22960995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).