buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole

C74H113N5O3 — CID 142021061

About buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole

buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole (PubChem CID 142021061) has the molecular formula C74H113N5O3 and a molecular weight of 1120.75 g/mol. Its IUPAC name is buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole.

Molecular Properties

• Compound Name: buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole
• PubChem CID: 142021061
• Molecular Formula: C74H113N5O3
• Molecular Weight: 1120.75 g/mol
• Exact Mass: 1119.88
• IUPAC Name: buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole
• SMILES: C=CC=C.C=CO.CC.CN1CCC(CCCc2ccccc2)CC1.CN1CCC(CN2CCc3ccccc32)CC1.O=C(O)C(C1CCCCC1)N1CCC(c2ccccc2)C1.c1ccc(C2CCN(CCC3CCCCC3)C2)cc1
• InChI: InChI=1S/C18H25NO2.C18H27N.C15H22N2.C15H23N.C4H6.C2H4O.C2H6/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-3-7-16(8-4-1)11-13-19-14-12-18(15-19)17-9-5-2-6-10-17;1-16-9-6-13(7-10-16)12-17-11-8-14-4-2-3-5-15(14)17;1-16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14;1-3-4-2;1-2-3;1-2/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);2,5-6,9-10,16,18H,1,3-4,7-8,11-15H2;2-5,13H,6-12H2,1H3;2-4,6-7,15H,5,8-13H2,1H3;3-4H,1-2H2;2-3H,1H2;1-2H3
• InChIKey: BRMAWWQNLACMCR-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 73.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.75
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole?

The IUPAC name of buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole (CID 142021061) is buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole.

What is the SMILES notation for buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole?

The canonical SMILES for buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole is C=CC=C.C=CO.CC.CN1CCC(CCCc2ccccc2)CC1.CN1CCC(CN2CCc3ccccc32)CC1.O=C(O)C(C1CCCCC1)N1CCC(c2ccccc2)C1.c1ccc(C2CCN(CCC3CCCCC3)C2)cc1.

What is the InChIKey of buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole?

The InChIKey is BRMAWWQNLACMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2.C18H27N.C15H22N2.C15H23N.C4H6.C2H4O.C2H6/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-3-7-16(8-4-1)11-13-19-14-12-18(15-19)17-9-5-2-6-10-17;1-16-9-6-13(7-10-16)12-17-11-8-14-4-2-3-5-15(14)17;1-16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14;1-3-4-2;1-2-3;1-2/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);2,5-6,9-10,16,18H,1,3-4,7-8,11-15H2;2-5,13H,6-12H2,1H3;2-4,6-7,15H,5,8-13H2,1H3;3-4H,1-2H2;2-3H,1H2;1-2H3.

What are the key properties of buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole?

buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole has a molecular weight of 1120.75 g/mol, XLogP of 16.77, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole is sourced from PubChem (CID 142021061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).