2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid

C22H24N2O5 — CID 120528905

IUPAC2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)C2CCCN(C(=O)COc3ccccc3)C2)cc1C(=O)O
InChIInChI=1S/C22H24N2O5/c1-15-9-10-17(12-19(15)22(27)28)23-21(26)16-6-5-11-24(13-16)20(25)14-29-18-7-3-2-4-8-18/h2-4,7-10,12,16H,5-6,11,13-14H2,1H3,(H,23,26)(H,27,28)
InChIKeyBEZLWSVIJPMKLB-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.95
Rot. Bonds6

About 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid

2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid (PubChem CID 120528905) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid
PubChem CID120528905
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)C2CCCN(C(=O)COc3ccccc3)C2)cc1C(=O)O
InChIInChI=1S/C22H24N2O5/c1-15-9-10-17(12-19(15)22(27)28)23-21(26)16-6-5-11-24(13-16)20(25)14-29-18-7-3-2-4-8-18/h2-4,7-10,12,16H,5-6,11,13-14H2,1H3,(H,23,26)(H,27,28)
InChIKeyBEZLWSVIJPMKLB-UHFFFAOYSA-N
XLogP2.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119352027
(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide
CID 25493170
N-(2-amino-2-methylpropyl)-1-(2-phenoxyacetyl)piperidine-3-carboxamide;hydrochloride
CID 119626264
3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119347944
N-(3-bromo-4-methylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55608650
N-(2-aminoethyl)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxamide
CID 119480111
cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677745
N-(4-acetamidophenyl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631454
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
(3S)-3-N-(4-ethoxyphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 7435320
N-[4-(diethylamino)phenyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60553985

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid (CID 120528905) is 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid is Cc1ccc(NC(=O)C2CCCN(C(=O)COc3ccccc3)C2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid?
The InChIKey is BEZLWSVIJPMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15-9-10-17(12-19(15)22(27)28)23-21(26)16-6-5-11-24(13-16)20(25)14-29-18-7-3-2-4-8-18/h2-4,7-10,12,16H,5-6,11,13-14H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid?
2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 120528905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).