2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid

C23H22N2O3 — CID 22399310

IUPAC2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C23H22N2O3/c26-22(27)15-17-5-9-21(10-6-17)24-11-13-25(14-12-24)23(28)20-8-7-18-3-1-2-4-19(18)16-20/h1-10,16H,11-15H2,(H,26,27)
InChIKeyKTQKRCRMYUNGIH-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.43
Rot. Bonds4

About 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid

2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid (PubChem CID 22399310) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid
PubChem CID22399310
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C23H22N2O3/c26-22(27)15-17-5-9-21(10-6-17)24-11-13-25(14-12-24)23(28)20-8-7-18-3-1-2-4-19(18)16-20/h1-10,16H,11-15H2,(H,26,27)
InChIKeyKTQKRCRMYUNGIH-UHFFFAOYSA-N
XLogP3.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-hydroxyphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2120761
naphthalen-2-yl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 10573019
2-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid
CID 22399464
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
[4-(naphthalen-2-ylmethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 91187389
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572
1-ethyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056881
3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051570
4-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]butanoic acid
CID 22399182
4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 42767148
2-[2-[4-hydroxy-1-(naphthalene-2-carbonyl)piperidin-4-yl]phenyl]acetic acid
CID 22399209

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid (CID 22399310) is 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid?
The InChIKey is KTQKRCRMYUNGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-22(27)15-17-5-9-21(10-6-17)24-11-13-25(14-12-24)23(28)20-8-7-18-3-1-2-4-19(18)16-20/h1-10,16H,11-15H2,(H,26,27).
What are the key properties of 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid?
2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 22399310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).