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

C35H46N4O2 — CID 164786118

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

N-tert-butyl-4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 164786118) has the molecular formula C35H46N4O2 and a molecular weight of 554.78 g/mol. Its IUPAC name is N-tert-butyl-4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxamide
• PubChem CID: 164786118
• Molecular Formula: C35H46N4O2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.36
• IUPAC Name: N-tert-butyl-4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxamide
• SMILES: COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C(=O)NC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C35H46N4O2/c1-28(29-16-18-32(41-5)19-17-29)38(25-22-37-23-26-39(27-24-37)34(40)36-35(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,(H,36,40)/t28-/m1/s1
• InChIKey: ALGXYBABPRUYAN-MUUNZHRXSA-N
• XLogP: 6.32
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxamide (CID 164786118) is N-tert-butyl-4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxamide.

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

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

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

The InChIKey is ALGXYBABPRUYAN-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H46N4O2/c1-28(29-16-18-32(41-5)19-17-29)38(25-22-37-23-26-39(27-24-37)34(40)36-35(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,(H,36,40)/t28-/m1/s1.

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

N-tert-butyl-4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 554.78 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 164786118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).