2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid

C21H28N4O3 — CID 66792802

IUPAC2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)c1
InChIInChI=1S/C21H28N4O3/c1-15(20(27)28)25-13-17(22-14-25)19(26)24-11-9-23(10-12-24)18-8-6-5-7-16(18)21(2,3)4/h5-8,13-15H,9-12H2,1-4H3,(H,27,28)
InChIKeyRNSIDJKSOVGBAI-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.79
Rot. Bonds4

About 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid

2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid (PubChem CID 66792802) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid
PubChem CID66792802
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)c1
InChIInChI=1S/C21H28N4O3/c1-15(20(27)28)25-13-17(22-14-25)19(26)24-11-9-23(10-12-24)18-8-6-5-7-16(18)21(2,3)4/h5-8,13-15H,9-12H2,1-4H3,(H,27,28)
InChIKeyRNSIDJKSOVGBAI-UHFFFAOYSA-N
XLogP2.79
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-tert-butylphenyl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 66751030
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 91049311
[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
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
[4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone
CID 66750926
[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate
CID 90806435
4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide
CID 66792788
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113076496
N-butyl-4-(2-tert-butylphenyl)piperazine-1-carboxamide
CID 113103888
1,3-bis(2-tert-butylphenyl)imidazolidine;hydrochloride
CID 173045672

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid (CID 66792802) is 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid is CC(C(=O)O)n1cnc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)c1.
What is the InChIKey of 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid?
The InChIKey is RNSIDJKSOVGBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(20(27)28)25-13-17(22-14-25)19(26)24-11-9-23(10-12-24)18-8-6-5-7-16(18)21(2,3)4/h5-8,13-15H,9-12H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid?
2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid has a molecular weight of 384.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 66792802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).