4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid

C22H25ClN2O4 — CID 70535625

IUPAC4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCOC1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H25ClN2O4/c1-29-18-9-12-25(13-10-18)20-7-6-17(23)14-19(20)21(26)24-11-8-15-2-4-16(5-3-15)22(27)28/h2-7,14,18H,8-13H2,1H3,(H,24,26)(H,27,28)
InChIKeyMYCYREDOBLTKJC-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.63
Rot. Bonds7

About 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid

4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid (PubChem CID 70535625) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
PubChem CID70535625
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCOC1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H25ClN2O4/c1-29-18-9-12-25(13-10-18)20-7-6-17(23)14-19(20)21(26)24-11-8-15-2-4-16(5-3-15)22(27)28/h2-7,14,18H,8-13H2,1H3,(H,24,26)(H,27,28)
InChIKeyMYCYREDOBLTKJC-UHFFFAOYSA-N
XLogP3.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 12919525
4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535745
methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate
CID 10670234
2-(azonan-1-yl)-5-chloro-N-[2-(4-methylphenyl)ethyl]benzamide;hydrochloride
CID 70532427
4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 13078637
ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate
CID 12784569
5-[(4-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 3661404
4-[2-[[5-chloro-2-(methylamino)benzoyl]amino]ethyl]benzoic acid
CID 70534274
4-[2-[[5-chloro-2-(dimethylamino)benzoyl]amino]ethyl]benzoic acid
CID 10569641
methyl 4-[2-[[2-(azonan-1-yl)-5-chlorobenzoyl]amino]ethyl]-2-methoxybenzoate
CID 10838212
4-[2-[[5-chloro-2-(ethylamino)benzoyl]amino]ethyl]benzoic acid
CID 70530914
4-[2-[(2-piperidin-1-yl-5-propoxybenzoyl)amino]ethyl]benzoic acid
CID 12919509

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid (CID 70535625) is 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid is COC1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The InChIKey is MYCYREDOBLTKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-29-18-9-12-25(13-10-18)20-7-6-17(23)14-19(20)21(26)24-11-8-15-2-4-16(5-3-15)22(27)28/h2-7,14,18H,8-13H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid has a molecular weight of 416.91 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70535625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).