4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid

C22H24N2O5 — CID 4739974

IUPAC4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1ccccc1OCCC(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H24N2O5/c1-16-4-2-3-5-19(16)29-15-10-20(25)23-11-13-24(14-12-23)21(26)17-6-8-18(9-7-17)22(27)28/h2-9H,10-15H2,1H3,(H,27,28)
InChIKeySWHHQWXGGWLYOR-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.45
Rot. Bonds6

About 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid

4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 4739974) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
PubChem CID4739974
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
SMILESCc1ccccc1OCCC(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H24N2O5/c1-16-4-2-3-5-19(16)29-15-10-20(25)23-11-13-24(14-12-23)21(26)17-6-8-18(9-7-17)22(27)28/h2-9H,10-15H2,1H3,(H,27,28)
InChIKeySWHHQWXGGWLYOR-UHFFFAOYSA-N
XLogP2.45
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4740273
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 108569182
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547102
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
1-[3-(2-methylphenoxy)propanoyl]piperidin-4-one
CID 39361353
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366126
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 4740063

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid (CID 4739974) is 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid is Cc1ccccc1OCCC(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is SWHHQWXGGWLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-16-4-2-3-5-19(16)29-15-10-20(25)23-11-13-24(14-12-23)21(26)17-6-8-18(9-7-17)22(27)28/h2-9H,10-15H2,1H3,(H,27,28).
What are the key properties of 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid?
4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 4739974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).