[1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate

C147H222N12O22 — CID 162128551

About [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate

[1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate (PubChem CID 162128551) has the molecular formula C147H222N12O22 and a molecular weight of 2509.45 g/mol. Its IUPAC name is [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate
• PubChem CID: 162128551
• Molecular Formula: C147H222N12O22
• Molecular Weight: 2509.45 g/mol
• Exact Mass: 2507.66
• IUPAC Name: [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)NCCN1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1.CCC(C)(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1.CCC(C)(C)C(=O)OCCN1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1.CCCCCCCCOc1ccc(/C=C/C(=O)N2CCN(CCNC(=O)C(C)(C)CC)CC2)cc1.CCCCCCCCOc1ccc(/C=C/C(=O)N2CCN(CCOC(=O)C(C)(C)CC)CC2)cc1.CCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1
• InChI: InChI=1S/C29H47N3O3.C29H46N2O4.C24H35NO4.C22H33N3O3.C22H32N2O4.C21H29NO4/c1-5-7-8-9-10-11-24-35-26-15-12-25(13-16-26)14-17-27(33)32-22-20-31(21-23-32)19-18-30-28(34)29(3,4)6-2;1-5-7-8-9-10-11-23-34-26-15-12-25(13-16-26)14-17-27(32)31-20-18-30(19-21-31)22-24-35-28(33)29(3,4)6-2;1-5-7-18-28-20-11-8-19(9-12-20)10-13-22(26)25-16-14-21(15-17-25)29-23(27)24(3,4)6-2;1-5-22(2,3)21(27)23-12-13-24-14-16-25(17-15-24)20(26)11-8-18-6-9-19(28-4)10-7-18;1-5-22(2,3)21(26)28-17-16-23-12-14-24(15-13-23)20(25)11-8-18-6-9-19(27-4)10-7-18;1-5-21(2,3)20(24)26-18-12-14-22(15-13-18)19(23)11-8-16-6-9-17(25-4)10-7-16/h12-17H,5-11,18-24H2,1-4H3,(H,30,34);12-17H,5-11,18-24H2,1-4H3;8-13,21H,5-7,14-18H2,1-4H3;6-11H,5,12-17H2,1-4H3,(H,23,27);6-11H,5,12-17H2,1-4H3;6-11,18H,5,12-15H2,1-4H3/b2*17-14+;13-10+;3*11-8+
• InChIKey: ZIJBPGZAHHSLAL-YUQPOHOYSA-N
• XLogP: 24.46
• TPSA: 353.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 61
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2509.45
LogP ≤ 5	24.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate?

The IUPAC name of [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate (CID 162128551) is [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate?

The canonical SMILES for [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)NCCN1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1.CCC(C)(C)C(=O)OC1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1.CCC(C)(C)C(=O)OCCN1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1.CCCCCCCCOc1ccc(/C=C/C(=O)N2CCN(CCNC(=O)C(C)(C)CC)CC2)cc1.CCCCCCCCOc1ccc(/C=C/C(=O)N2CCN(CCOC(=O)C(C)(C)CC)CC2)cc1.CCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1.

What is the InChIKey of [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate?

The InChIKey is ZIJBPGZAHHSLAL-YUQPOHOYSA-N. The full InChI is InChI=1S/C29H47N3O3.C29H46N2O4.C24H35NO4.C22H33N3O3.C22H32N2O4.C21H29NO4/c1-5-7-8-9-10-11-24-35-26-15-12-25(13-16-26)14-17-27(33)32-22-20-31(21-23-32)19-18-30-28(34)29(3,4)6-2;1-5-7-8-9-10-11-23-34-26-15-12-25(13-16-26)14-17-27(32)31-20-18-30(19-21-31)22-24-35-28(33)29(3,4)6-2;1-5-7-18-28-20-11-8-19(9-12-20)10-13-22(26)25-16-14-21(15-17-25)29-23(27)24(3,4)6-2;1-5-22(2,3)21(27)23-12-13-24-14-16-25(17-15-24)20(26)11-8-18-6-9-19(28-4)10-7-18;1-5-22(2,3)21(26)28-17-16-23-12-14-24(15-13-23)20(25)11-8-18-6-9-19(27-4)10-7-18;1-5-21(2,3)20(24)26-18-12-14-22(15-13-18)19(23)11-8-16-6-9-17(25-4)10-7-16/h12-17H,5-11,18-24H2,1-4H3,(H,30,34);12-17H,5-11,18-24H2,1-4H3;8-13,21H,5-7,14-18H2,1-4H3;6-11H,5,12-17H2,1-4H3,(H,23,27);6-11H,5,12-17H2,1-4H3;6-11,18H,5,12-15H2,1-4H3/b2*17-14+;13-10+;3*11-8+.

What are the key properties of [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate?

[1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate has a molecular weight of 2509.45 g/mol, XLogP of 24.46, 61 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162128551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).