4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid

C34H37N3O4 — CID 69132098

IUPAC4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)C(c1ccccc1)C1CN(C(=O)O)CCN1C(=O)CCc1ccccc1Oc1ccccc1C=CC#N
InChIInChI=1S/C34H37N3O4/c1-34(2,3)32(27-14-5-4-6-15-27)28-24-36(33(39)40)22-23-37(28)31(38)20-19-26-13-8-10-18-30(26)41-29-17-9-7-12-25(29)16-11-21-35/h4-18,28,32H,19-20,22-24H2,1-3H3,(H,39,40)
InChIKeyUPEPVURHHMYQGA-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.97
Rot. Bonds8

About 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid

4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid (PubChem CID 69132098) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid
PubChem CID69132098
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC Name4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)C(c1ccccc1)C1CN(C(=O)O)CCN1C(=O)CCc1ccccc1Oc1ccccc1C=CC#N
InChIInChI=1S/C34H37N3O4/c1-34(2,3)32(27-14-5-4-6-15-27)28-24-36(33(39)40)22-23-37(28)31(38)20-19-26-13-8-10-18-30(26)41-29-17-9-7-12-25(29)16-11-21-35/h4-18,28,32H,19-20,22-24H2,1-3H3,(H,39,40)
InChIKeyUPEPVURHHMYQGA-UHFFFAOYSA-N
XLogP6.97
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid
CID 68669455
tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 86644366
3-[2-(2-cyanoethenyl)phenyl]propanoic acid
CID 169483905
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
CID 172890049
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
3-(1,3-dimethylpyrazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one
CID 111472377
(2R)-1-acetyl-4-[3-(2-methoxyphenyl)propanoyl]piperazine-2-carboxamide
CID 125004165
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
CID 95194118
1-[3-(2-methoxyphenyl)propanoyl]-4-propan-2-ylpiperazine-2-carboxamide
CID 110086198
(3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68665600
6-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110420719

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid (CID 69132098) is 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid is CC(C)(C)C(c1ccccc1)C1CN(C(=O)O)CCN1C(=O)CCc1ccccc1Oc1ccccc1C=CC#N.
What is the InChIKey of 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid?
The InChIKey is UPEPVURHHMYQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-34(2,3)32(27-14-5-4-6-15-27)28-24-36(33(39)40)22-23-37(28)31(38)20-19-26-13-8-10-18-30(26)41-29-17-9-7-12-25(29)16-11-21-35/h4-18,28,32H,19-20,22-24H2,1-3H3,(H,39,40).
What are the key properties of 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid?
4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid has a molecular weight of 551.69 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(2-cyanoethenyl)phenoxy]phenyl]propanoyl]-3-(2,2-dimethyl-1-phenylpropyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 69132098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).