[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C23H28N2O4 — CID 1048988

IUPAC[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-27-20-16-19(17-21(28-2)22(20)29-3)23(26)25-14-12-24(13-15-25)11-7-10-18-8-5-4-6-9-18/h4-10,16-17H,11-15H2,1-3H3/b10-7+
InChIKeyNPHDITDWNHOFSX-JXMROGBWSA-N
MW396.49 g/mol
LogP3.18
Rot. Bonds7

About [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 1048988) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID1048988
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-27-20-16-19(17-21(28-2)22(20)29-3)23(26)25-14-12-24(13-15-25)11-7-10-18-8-5-4-6-9-18/h4-10,16-17H,11-15H2,1-3H3/b10-7+
InChIKeyNPHDITDWNHOFSX-JXMROGBWSA-N
XLogP3.18
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 1048988) is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is NPHDITDWNHOFSX-JXMROGBWSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-27-20-16-19(17-21(28-2)22(20)29-3)23(26)25-14-12-24(13-15-25)11-7-10-18-8-5-4-6-9-18/h4-10,16-17H,11-15H2,1-3H3/b10-7+.
What are the key properties of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 396.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 1048988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).