2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid

C27H28N2O4 — CID 11775122

IUPAC2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCC1CC(C)CN(c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)C1
InChIInChI=1S/C27H28N2O4/c1-18-14-19(2)17-29(16-18)24-13-12-20(15-25(24)33-21-8-4-3-5-9-21)26(30)28-23-11-7-6-10-22(23)27(31)32/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyYMZMFFRGSWCLPY-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.91
Rot. Bonds6

About 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid

2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid (PubChem CID 11775122) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid
PubChem CID11775122
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCC1CC(C)CN(c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)C1
InChIInChI=1S/C27H28N2O4/c1-18-14-19(2)17-29(16-18)24-13-12-20(15-25(24)33-21-8-4-3-5-9-21)26(30)28-23-11-7-6-10-22(23)27(31)32/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyYMZMFFRGSWCLPY-UHFFFAOYSA-N
XLogP5.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid (CID 11775122) is 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid is CC1CC(C)CN(c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)C1.
What is the InChIKey of 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid?
The InChIKey is YMZMFFRGSWCLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-18-14-19(2)17-29(16-18)24-13-12-20(15-25(24)33-21-8-4-3-5-9-21)26(30)28-23-11-7-6-10-22(23)27(31)32/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid?
2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid has a molecular weight of 444.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylpiperidin-1-yl)-3-phenoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 11775122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).