4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid

C22H25ClN2O3 — CID 10621040

IUPAC4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCC1CCCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C22H25ClN2O3/c1-15-3-2-12-25(14-15)20-9-8-18(23)13-19(20)21(26)24-11-10-16-4-6-17(7-5-16)22(27)28/h4-9,13,15H,2-3,10-12,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyKFVXXANBQKERJF-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.25
Rot. Bonds6

About 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid

4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid (PubChem CID 10621040) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
PubChem CID10621040
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCC1CCCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C22H25ClN2O3/c1-15-3-2-12-25(14-15)20-9-8-18(23)13-19(20)21(26)24-11-10-16-4-6-17(7-5-16)22(27)28/h4-9,13,15H,2-3,10-12,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyKFVXXANBQKERJF-UHFFFAOYSA-N
XLogP4.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid (CID 10621040) is 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid is CC1CCCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The InChIKey is KFVXXANBQKERJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15-3-2-12-25(14-15)20-9-8-18(23)13-19(20)21(26)24-11-10-16-4-6-17(7-5-16)22(27)28/h4-9,13,15H,2-3,10-12,14H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid has a molecular weight of 400.91 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-chloro-2-(3-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 10621040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).