2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione

C32H37Cl3N6O6 — CID 167616386

IUPAC2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione
SMILESO=C(CCl)N1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1.O=C(Cl)CCl.O=C1CN(C2CCNCC2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H18ClN3O3.C14H17N3O2.C2H2Cl2O/c17-10-14(21)18-8-6-12(7-9-18)19-11-15(22)20(16(19)23)13-4-2-1-3-5-13;18-13-10-16(11-6-8-15-9-7-11)14(19)17(13)12-4-2-1-3-5-12;3-1-2(4)5/h1-5,12H,6-11H2;1-5,11,15H,6-10H2;1H2
InChIKeyLUMWANONMSRWHG-UHFFFAOYSA-N
MW708.04 g/mol
LogP3.88
Rot. Bonds6

About 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione

2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione (PubChem CID 167616386) has the molecular formula C32H37Cl3N6O6 and a molecular weight of 708.04 g/mol. Its IUPAC name is 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione
PubChem CID167616386
Molecular FormulaC32H37Cl3N6O6
Molecular Weight708.04 g/mol
Exact Mass706.18
IUPAC Name2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione
SMILESO=C(CCl)N1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1.O=C(Cl)CCl.O=C1CN(C2CCNCC2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H18ClN3O3.C14H17N3O2.C2H2Cl2O/c17-10-14(21)18-8-6-12(7-9-18)19-11-15(22)20(16(19)23)13-4-2-1-3-5-13;18-13-10-16(11-6-8-15-9-7-11)14(19)17(13)12-4-2-1-3-5-12;3-1-2(4)5/h1-5,12H,6-11H2;1-5,11,15H,6-10H2;1H2
InChIKeyLUMWANONMSRWHG-UHFFFAOYSA-N
XLogP3.88
TPSA130.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.04
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione
CID 139306179
1-[1-[2-(1-methylindol-3-yl)acetyl]piperidin-4-yl]-3-phenylimidazolidine-2,4-dione
CID 91819445
1-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione
CID 91819499
1-[1-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-phenylimidazolidine-2,4-dione
CID 91819504
1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione
CID 91819450
1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione
CID 163356602
3-(3-chlorophenyl)-1-cyclopropylimidazolidine-2,4-dione
CID 54924311
dipotassium;1-[1-[2-(4-ethynylphenoxy)acetyl]piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;hydride;methanol;oxido formate;3-phenyl-1-[1-[2-[4-(2-trimethylsilylethynyl)phenoxy]acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 167566625
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
2-chloro-1-[(2R)-1-phenylazetidin-2-yl]ethanone
CID 164769489
[2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 71055689
3-methyl-1-[1-[(E)-2-methyl-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 131702762

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione?
The IUPAC name of 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione (CID 167616386) is 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione.
What is the SMILES notation for 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione?
The canonical SMILES for 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione is O=C(CCl)N1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1.O=C(Cl)CCl.O=C1CN(C2CCNCC2)C(=O)N1c1ccccc1.
What is the InChIKey of 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione?
The InChIKey is LUMWANONMSRWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3.C14H17N3O2.C2H2Cl2O/c17-10-14(21)18-8-6-12(7-9-18)19-11-15(22)20(16(19)23)13-4-2-1-3-5-13;18-13-10-16(11-6-8-15-9-7-11)14(19)17(13)12-4-2-1-3-5-12;3-1-2(4)5/h1-5,12H,6-11H2;1-5,11,15H,6-10H2;1H2.
What are the key properties of 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione?
2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione has a molecular weight of 708.04 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;1-[1-(2-chloroacetyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione;3-phenyl-1-piperidin-4-ylimidazolidine-2,4-dione is sourced from PubChem (CID 167616386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).