4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid

C25H31N3O4 — CID 66792743

IUPAC4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)NCCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)20-6-4-5-7-21(20)27-14-16-28(17-15-27)23(30)22(29)26-13-12-18-8-10-19(11-9-18)24(31)32/h4-11H,12-17H2,1-3H3,(H,26,29)(H,31,32)
InChIKeyKRGGRFOETADUTL-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.69
Rot. Bonds5

About 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid

4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid (PubChem CID 66792743) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid
PubChem CID66792743
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)NCCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)20-6-4-5-7-21(20)27-14-16-28(17-15-27)23(30)22(29)26-13-12-18-8-10-19(11-9-18)24(31)32/h4-11H,12-17H2,1-3H3,(H,26,29)(H,31,32)
InChIKeyKRGGRFOETADUTL-UHFFFAOYSA-N
XLogP2.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108530710
N-[2-(4-hydroxyphenyl)ethyl]-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 108503201
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506291
2-[[4-(2-tert-butylphenyl)piperazine-1-carbonyl]amino]acetic acid
CID 46931248
N-benzyl-2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 66751325
N-butyl-4-(2-tert-butylphenyl)piperazine-1-carboxamide
CID 113103888
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
4-(2-tert-butylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106291
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(2-phenylethyl)propanamide
CID 108963817
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 91049311
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-hydroxyethyl)-2-oxoacetamide
CID 108528013

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid (CID 66792743) is 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid is CC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)NCCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid?
The InChIKey is KRGGRFOETADUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)20-6-4-5-7-21(20)27-14-16-28(17-15-27)23(30)22(29)26-13-12-18-8-10-19(11-9-18)24(31)32/h4-11H,12-17H2,1-3H3,(H,26,29)(H,31,32).
What are the key properties of 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid?
4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid has a molecular weight of 437.54 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoacetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 66792743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).