4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid

C26H27N3O3 — CID 20680479

IUPAC4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CC(=O)N(Cc3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H27N3O3/c30-25(29(24-9-5-2-6-10-24)19-21-7-3-1-4-8-21)20-27-15-17-28(18-16-27)23-13-11-22(12-14-23)26(31)32/h1-14H,15-20H2,(H,31,32)
InChIKeyWKNDGVNFAPQGNJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.74
Rot. Bonds7

About 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid

4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 20680479) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID20680479
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CC(=O)N(Cc3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H27N3O3/c30-25(29(24-9-5-2-6-10-24)19-21-7-3-1-4-8-21)20-27-15-17-28(18-16-27)23-13-11-22(12-14-23)26(31)32/h1-14H,15-20H2,(H,31,32)
InChIKeyWKNDGVNFAPQGNJ-UHFFFAOYSA-N
XLogP3.74
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-phenylacetamide
CID 52659816
N-benzyl-2-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 24596417
N-benzyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-phenylacetamide
CID 111123187
N-benzyl-N-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 57062888
1-[2-(N-benzylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 24565100
2-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]-N-butan-2-ylacetamide
CID 55566381
N-benzyl-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 55682732
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079
4-(4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 167638373
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 3040739
2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 112707407

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 20680479) is 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(CC(=O)N(Cc3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is WKNDGVNFAPQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-25(29(24-9-5-2-6-10-24)19-21-7-3-1-4-8-21)20-27-15-17-28(18-16-27)23-13-11-22(12-14-23)26(31)32/h1-14H,15-20H2,(H,31,32).
What are the key properties of 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 20680479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).