4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

C23H28N2O3 — CID 2051023

IUPAC4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCC(C)c1ccc([C@H](C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C23H28N2O3/c1-16(2)18-4-6-19(7-5-18)17(3)24-12-14-25(15-13-24)22(26)20-8-10-21(11-9-20)23(27)28/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeyXQVHGGSCHKJNTB-KRWDZBQOSA-N
MW380.49 g/mol
LogP4.03
Rot. Bonds5

About 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid

4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2051023) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2051023
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
SMILESCC(C)c1ccc([C@H](C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C23H28N2O3/c1-16(2)18-4-6-19(7-5-18)17(3)24-12-14-25(15-13-24)22(26)20-8-10-21(11-9-20)23(27)28/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeyXQVHGGSCHKJNTB-KRWDZBQOSA-N
XLogP4.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771200
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771225
4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741691
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
[4-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 100672915
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574956
4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2050969
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
[4-[(1R)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 97315741

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid (CID 2051023) is 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is CC(C)c1ccc([C@H](C)N2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is XQVHGGSCHKJNTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16(2)18-4-6-19(7-5-18)17(3)24-12-14-25(15-13-24)22(26)20-8-10-21(11-9-20)23(27)28/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)/t17-/m0/s1.
What are the key properties of 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid?
4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 380.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2051023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).