1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone

C32H39N3O2 — CID 164786115

IUPAC1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C32H39N3O2/c1-26(28-14-16-31(37-3)17-15-28)34(23-20-33-21-24-35(25-22-33)27(2)36)19-18-32(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-18,26H,19-25H2,1-3H3/t26-/m1/s1
InChIKeyRLOAWKAMFIVHKE-AREMUKBSSA-N
MW497.68 g/mol
LogP5.35
Rot. Bonds10

About 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone (PubChem CID 164786115) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone
PubChem CID164786115
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C32H39N3O2/c1-26(28-14-16-31(37-3)17-15-28)34(23-20-33-21-24-35(25-22-33)27(2)36)19-18-32(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-18,26H,19-25H2,1-3H3/t26-/m1/s1
InChIKeyRLOAWKAMFIVHKE-AREMUKBSSA-N
XLogP5.35
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone (CID 164786115) is 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone is COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone?
The InChIKey is RLOAWKAMFIVHKE-AREMUKBSSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-26(28-14-16-31(37-3)17-15-28)34(23-20-33-21-24-35(25-22-33)27(2)36)19-18-32(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-18,26H,19-25H2,1-3H3/t26-/m1/s1.
What are the key properties of 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone has a molecular weight of 497.68 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164786115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).