3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid

C31H32N2O6 — CID 68669455

IUPAC3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid
SMILESCOC(=O)C=Cc1ccccc1Oc1ccccc1CCC(=O)N1CCN(C(=O)O)CC1Cc1ccccc1
InChIInChI=1S/C31H32N2O6/c1-38-30(35)18-16-25-12-6-8-14-28(25)39-27-13-7-5-11-24(27)15-17-29(34)33-20-19-32(31(36)37)22-26(33)21-23-9-3-2-4-10-23/h2-14,16,18,26H,15,17,19-22H2,1H3,(H,36,37)
InChIKeyFBKNHBGSONXWGW-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.03
Rot. Bonds9

About 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid

3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid (PubChem CID 68669455) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid
PubChem CID68669455
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Name3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid
SMILESCOC(=O)C=Cc1ccccc1Oc1ccccc1CCC(=O)N1CCN(C(=O)O)CC1Cc1ccccc1
InChIInChI=1S/C31H32N2O6/c1-38-30(35)18-16-25-12-6-8-14-28(25)39-27-13-7-5-11-24(27)15-17-29(34)33-20-19-32(31(36)37)22-26(33)21-23-9-3-2-4-10-23/h2-14,16,18,26H,15,17,19-22H2,1H3,(H,36,37)
InChIKeyFBKNHBGSONXWGW-UHFFFAOYSA-N
XLogP5.03
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 86644366
4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid
CID 69132098
1-[(2R)-2-benzylpiperazin-1-yl]-3-(2-phenoxyphenyl)propan-1-one
CID 16752759
N-[3-[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]propyl]acetamide
CID 24986119
1-(4-acetyl-2-benzylpiperazin-1-yl)propan-1-one
CID 110477513
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
CID 68665483
N-[2-[2-[2-[3-[2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]ethyl]acetamide
CID 68669130
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
CID 172890049
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide
CID 68669015

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid (CID 68669455) is 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid is COC(=O)C=Cc1ccccc1Oc1ccccc1CCC(=O)N1CCN(C(=O)O)CC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid?
The InChIKey is FBKNHBGSONXWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-38-30(35)18-16-25-12-6-8-14-28(25)39-27-13-7-5-11-24(27)15-17-29(34)33-20-19-32(31(36)37)22-26(33)21-23-9-3-2-4-10-23/h2-14,16,18,26H,15,17,19-22H2,1H3,(H,36,37).
What are the key properties of 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid?
3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid has a molecular weight of 528.61 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68669455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).