2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate

C₁₁₆H₁₄₀Cl₄N₁₈O₁₀S₂ — CID 159217821

About 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate

2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate (PubChem CID 159217821) has the molecular formula C₁₁₆H₁₄₀Cl₄N₁₈O₁₀S₂ and a molecular weight of 2152.46 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate.

Molecular Properties

• Compound Name: 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate
• PubChem CID: 159217821
• Molecular Formula: C₁₁₆H₁₄₀Cl₄N₁₈O₁₀S₂
• Molecular Weight: 2152.46 g/mol
• Exact Mass: 2148.92
• IUPAC Name: 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate
• SMILES: CCOC(C)=O.CCOC1CCCO1.CS(=O)(=O)N1CC2(CCNCC2)c2cccnc21.Cc1ccc(CN(CCCl)CCCl)cc1.Cc1ccc(CN2CCC(C#N)(c3cccnc3Cl)CC2)cc1.Cc1ccc(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)cc1.Cc1ccc(CN2CCC3(CC2)CNc2ncccc23)cc1.N#CCc1cccnc1Cl.O=C(Nc1cnc(-c2ccccc2)cn1)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O2S.C19H20ClN3.C19H23N3.C17H13N3O2.C12H17Cl2N.C12H17N3O2S.C7H5ClN2.C6H12O2.C4H8O2/c1-16-5-7-17(8-6-16)14-22-12-9-20(10-13-22)15-23(26(2,24)25)19-18(20)4-3-11-21-19;1-15-4-6-16(7-5-15)13-23-11-8-19(14-21,9-12-23)17-3-2-10-22-18(17)20;1-15-4-6-16(7-5-15)13-22-11-8-19(9-12-22)14-21-18-17(19)3-2-10-20-18;21-17(22-14-9-5-2-6-10-14)20-16-12-18-15(11-19-16)13-7-3-1-4-8-13;1-11-2-4-12(5-3-11)10-15(8-6-13)9-7-14;1-18(16,17)15-9-12(4-7-13-8-5-12)10-3-2-6-14-11(10)15;8-7-6(3-4-9)2-1-5-10-7;1-2-7-6-4-3-5-8-6;1-3-6-4(2)5/h3-8,11H,9-10,12-15H2,1-2H3;2-7,10H,8-9,11-13H2,1H3;2-7,10H,8-9,11-14H2,1H3,(H,20,21);1-12H,(H,19,20,21);2-5H,6-10H2,1H3;2-3,6,13H,4-5,7-9H2,1H3;1-2,5H,3H2;6H,2-5H2,1H3;3H2,1-2H3
• InChIKey: KRHMAXYOSUKYST-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 332.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2152.46
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate?

The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate (CID 159217821) is 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate.

What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate?

The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate is CCOC(C)=O.CCOC1CCCO1.CS(=O)(=O)N1CC2(CCNCC2)c2cccnc21.Cc1ccc(CN(CCCl)CCCl)cc1.Cc1ccc(CN2CCC(C#N)(c3cccnc3Cl)CC2)cc1.Cc1ccc(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)cc1.Cc1ccc(CN2CCC3(CC2)CNc2ncccc23)cc1.N#CCc1cccnc1Cl.O=C(Nc1cnc(-c2ccccc2)cn1)Oc1ccccc1.

What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate?

The InChIKey is KRHMAXYOSUKYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S.C19H20ClN3.C19H23N3.C17H13N3O2.C12H17Cl2N.C12H17N3O2S.C7H5ClN2.C6H12O2.C4H8O2/c1-16-5-7-17(8-6-16)14-22-12-9-20(10-13-22)15-23(26(2,24)25)19-18(20)4-3-11-21-19;1-15-4-6-16(7-5-15)13-23-11-8-19(14-21,9-12-23)17-3-2-10-22-18(17)20;1-15-4-6-16(7-5-15)13-22-11-8-19(9-12-22)14-21-18-17(19)3-2-10-20-18;21-17(22-14-9-5-2-6-10-14)20-16-12-18-15(11-19-16)13-7-3-1-4-8-13;1-11-2-4-12(5-3-11)10-15(8-6-13)9-7-14;1-18(16,17)15-9-12(4-7-13-8-5-12)10-3-2-6-14-11(10)15;8-7-6(3-4-9)2-1-5-10-7;1-2-7-6-4-3-5-8-6;1-3-6-4(2)5/h3-8,11H,9-10,12-15H2,1-2H3;2-7,10H,8-9,11-13H2,1H3;2-7,10H,8-9,11-14H2,1H3,(H,20,21);1-12H,(H,19,20,21);2-5H,6-10H2,1H3;2-3,6,13H,4-5,7-9H2,1H3;1-2,5H,3H2;6H,2-5H2,1H3;3H2,1-2H3.

What are the key properties of 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate?

2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate has a molecular weight of 2152.46 g/mol, XLogP of 21.19, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine;2-(2-chloro-3-pyridinyl)acetonitrile;4-(2-chloro-3-pyridinyl)-1-[(4-methylphenyl)methyl]piperidine-4-carbonitrile;2-ethoxyoxolane;ethyl acetate;1'-[(4-methylphenyl)methyl]-1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];1'-[(4-methylphenyl)methyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-piperidine];1-methylsulfonylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine];phenyl N-(5-phenylpyrazin-2-yl)carbamate is sourced from PubChem (CID 159217821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159217821 — identifiers, structure, computed properties (public domain)

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