1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid

C22H24N2O5 — CID 119243616

IUPAC1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
SMILESCCOc1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3C(=O)O)c2)c1
InChIInChI=1S/C22H24N2O5/c1-2-29-18-10-6-7-15(14-18)20(25)23-17-9-5-8-16(13-17)21(26)24-12-4-3-11-19(24)22(27)28/h5-10,13-14,19H,2-4,11-12H2,1H3,(H,23,25)(H,27,28)
InChIKeyKXYRUUPCHGRUGL-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.42
Rot. Bonds6

About 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid

1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid (PubChem CID 119243616) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
PubChem CID119243616
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
SMILESCCOc1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3C(=O)O)c2)c1
InChIInChI=1S/C22H24N2O5/c1-2-29-18-10-6-7-15(14-18)20(25)23-17-9-5-8-16(13-17)21(26)24-12-4-3-11-19(24)22(27)28/h5-10,13-14,19H,2-4,11-12H2,1H3,(H,23,25)(H,27,28)
InChIKeyKXYRUUPCHGRUGL-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
1-[3-[(2-phenoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243598
1-[3-[(2-methoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243504
1-[3-[(2-methylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 132900807
1-[3-[[5-(methoxymethyl)furan-2-carbonyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243546
1-[3-[(2,6-difluorobenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243601
1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243500
1-[3-[(2,4-dimethylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243505
1-[3-[(2-butan-2-yloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 120526867
1-[3-[(2-cyclopentyloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243450
1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243584
1-[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243639

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid (CID 119243616) is 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid is CCOc1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3C(=O)O)c2)c1.
What is the InChIKey of 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is KXYRUUPCHGRUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-29-18-10-6-7-15(14-18)20(25)23-17-9-5-8-16(13-17)21(26)24-12-4-3-11-19(24)22(27)28/h5-10,13-14,19H,2-4,11-12H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid?
1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119243616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).