3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione

C29H36N4O2 — CID 22960992

IUPAC3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione
SMILES[C-]#[N+]C1(c2ccccc2C)CCN(CCCN2C(=O)NC(c3ccc(C)cc3)(C(C)C)C2=O)CC1
InChIInChI=1S/C29H36N4O2/c1-21(2)29(24-13-11-22(3)12-14-24)26(34)33(27(35)31-29)18-8-17-32-19-15-28(30-5,16-20-32)25-10-7-6-9-23(25)4/h6-7,9-14,21H,8,15-20H2,1-4H3,(H,31,35)
InChIKeyQOBYARXDEPSGNJ-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.01
Rot. Bonds7

About 3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione

3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione (PubChem CID 22960992) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione
PubChem CID22960992
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione
SMILES[C-]#[N+]C1(c2ccccc2C)CCN(CCCN2C(=O)NC(c3ccc(C)cc3)(C(C)C)C2=O)CC1
InChIInChI=1S/C29H36N4O2/c1-21(2)29(24-13-11-22(3)12-14-24)26(34)33(27(35)31-29)18-8-17-32-19-15-28(30-5,16-20-32)25-10-7-6-9-23(25)4/h6-7,9-14,21H,8,15-20H2,1-4H3,(H,31,35)
InChIKeyQOBYARXDEPSGNJ-UHFFFAOYSA-N
XLogP5.01
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.01
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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Related Compounds

3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5,5-diphenylimidazolidine-2,4-dione
CID 22960997
3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride
CID 158461626
3-[3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
CID 18435783
3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
CID 22960995
5,5-bis(4-methylphenyl)-3-[4-(2-oxospiro[1H-indene-3,4'-piperidine]-1'-yl)butyl]imidazolidine-2,4-dione
CID 22961000
3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
CID 10120260
1-[3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)propyl]-4-phenylpiperidine-4-carbonitrile
CID 10299367
2-[4-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]butyl]isoindole-1,3-dione
CID 18266875
1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol
CID 20657928
4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148990
2-[3-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-methylacetamide
CID 82148824
4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148992

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione (CID 22960992) is 3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione is [C-]#[N+]C1(c2ccccc2C)CCN(CCCN2C(=O)NC(c3ccc(C)cc3)(C(C)C)C2=O)CC1.
What is the InChIKey of 3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione?
The InChIKey is QOBYARXDEPSGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-21(2)29(24-13-11-22(3)12-14-24)26(34)33(27(35)31-29)18-8-17-32-19-15-28(30-5,16-20-32)25-10-7-6-9-23(25)4/h6-7,9-14,21H,8,15-20H2,1-4H3,(H,31,35).
What are the key properties of 3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione?
3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione has a molecular weight of 472.63 g/mol, XLogP of 5.01, 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-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 22960992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).