2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid

C24H22N2O5 — CID 2050442

IUPAC2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(C(=O)COc2cccc3ccccc23)CC1
InChIInChI=1S/C24H22N2O5/c27-22(16-31-21-11-5-7-17-6-1-2-8-18(17)21)25-12-14-26(15-13-25)23(28)19-9-3-4-10-20(19)24(29)30/h1-11H,12-16H2,(H,29,30)
InChIKeyDXEDNQYIDKWVRS-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid

2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 2050442) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid
PubChem CID2050442
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(C(=O)COc2cccc3ccccc23)CC1
InChIInChI=1S/C24H22N2O5/c27-22(16-31-21-11-5-7-17-6-1-2-8-18(17)21)25-12-14-26(15-13-25)23(28)19-9-3-4-10-20(19)24(29)30/h1-11H,12-16H2,(H,29,30)
InChIKeyDXEDNQYIDKWVRS-UHFFFAOYSA-N
XLogP2.90
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid
CID 2050449
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
1-morpholin-4-yl-2-naphthalen-1-yloxyethanone
CID 954548
1-(2-naphthalen-1-yloxyacetyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433455
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 108547203
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 39712498
2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050356
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 112823841
2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone
CID 39977224
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]propan-1-one
CID 112823833

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid (CID 2050442) is 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1CCN(C(=O)COc2cccc3ccccc23)CC1.
What is the InChIKey of 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is DXEDNQYIDKWVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c27-22(16-31-21-11-5-7-17-6-1-2-8-18(17)21)25-12-14-26(15-13-25)23(28)19-9-3-4-10-20(19)24(29)30/h1-11H,12-16H2,(H,29,30).
What are the key properties of 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid?
2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 418.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2050442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).