tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate

C35H45N3O3 — CID 164786069

About tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 164786069) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 164786069
• Molecular Formula: C35H45N3O3
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.35
• IUPAC Name: tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate
• SMILES: COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C35H45N3O3/c1-28(29-16-18-32(40-5)19-17-29)37(25-22-36-23-26-38(27-24-36)34(39)41-35(2,3)4)21-20-33(30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-20,28H,21-27H2,1-5H3/t28-/m1/s1
• InChIKey: YQXJFUYVTWBEGC-MUUNZHRXSA-N
• XLogP: 6.74
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate (CID 164786069) is tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate is COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate?

The InChIKey is YQXJFUYVTWBEGC-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-28(29-16-18-32(40-5)19-17-29)37(25-22-36-23-26-38(27-24-36)34(39)41-35(2,3)4)21-20-33(30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-20,28H,21-27H2,1-5H3/t28-/m1/s1.

What are the key properties of tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 555.76 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 164786069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).