2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid

C22H25N3O3 — CID 167002262

IUPAC2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid
SMILESC=Cc1cccnc1N(C(=O)CN1CCCC[C@@H]1C)c1ccccc1C(=O)O
InChIInChI=1S/C22H25N3O3/c1-3-17-10-8-13-23-21(17)25(19-12-5-4-11-18(19)22(27)28)20(26)15-24-14-7-6-9-16(24)2/h3-5,8,10-13,16H,1,6-7,9,14-15H2,2H3,(H,27,28)/t16-/m0/s1
InChIKeyDPPOYXCIRQSCHW-INIZCTEOSA-N
MW379.46 g/mol
LogP3.96
Rot. Bonds6

About 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid

2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid (PubChem CID 167002262) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid
PubChem CID167002262
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid
SMILESC=Cc1cccnc1N(C(=O)CN1CCCC[C@@H]1C)c1ccccc1C(=O)O
InChIInChI=1S/C22H25N3O3/c1-3-17-10-8-13-23-21(17)25(19-12-5-4-11-18(19)22(27)28)20(26)15-24-14-7-6-9-16(24)2/h3-5,8,10-13,16H,1,6-7,9,14-15H2,2H3,(H,27,28)/t16-/m0/s1
InChIKeyDPPOYXCIRQSCHW-INIZCTEOSA-N
XLogP3.96
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid (CID 167002262) is 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid is C=Cc1cccnc1N(C(=O)CN1CCCC[C@@H]1C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid?
The InChIKey is DPPOYXCIRQSCHW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-17-10-8-13-23-21(17)25(19-12-5-4-11-18(19)22(27)28)20(26)15-24-14-7-6-9-16(24)2/h3-5,8,10-13,16H,1,6-7,9,14-15H2,2H3,(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid?
2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethenyl-2-pyridinyl)-[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 167002262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).