4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid

C26H27N3O3 — CID 3021467

IUPAC4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccn1)c1ccccc1N1CCCCC1
InChIInChI=1S/C26H27N3O3/c30-24(18-19-11-13-20(14-12-19)26(31)32)28-25(22-9-4-5-15-27-22)21-8-2-3-10-23(21)29-16-6-1-7-17-29/h2-5,8-15,25H,1,6-7,16-18H2,(H,28,30)(H,31,32)
InChIKeyBIHVQQCVIUUZEN-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.22
Rot. Bonds7

About 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid

4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid (PubChem CID 3021467) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid
PubChem CID3021467
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccn1)c1ccccc1N1CCCCC1
InChIInChI=1S/C26H27N3O3/c30-24(18-19-11-13-20(14-12-19)26(31)32)28-25(22-9-4-5-15-27-22)21-8-2-3-10-23(21)29-16-6-1-7-17-29/h2-5,8-15,25H,1,6-7,16-18H2,(H,28,30)(H,31,32)
InChIKeyBIHVQQCVIUUZEN-UHFFFAOYSA-N
XLogP4.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
Pyrrolopyridine, 31
CID 16720315
4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
2-[(Pyridin-3-ylmethyl)amino]benzoic acid
CID 3442459
4-(2-Pyridyl)Benzoic Acid
CID 821692
2-{3-[4-(1H-pyrrol-2-yl)phenyl]propanamido}benzoic acid
CID 24741306
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
4-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737374
(3aS,4R,9bR)-4-(pyridin-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1203912
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid (CID 3021467) is 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid is O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccn1)c1ccccc1N1CCCCC1.
What is the InChIKey of 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid?
The InChIKey is BIHVQQCVIUUZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-24(18-19-11-13-20(14-12-19)26(31)32)28-25(22-9-4-5-15-27-22)21-8-2-3-10-23(21)29-16-6-1-7-17-29/h2-5,8-15,25H,1,6-7,16-18H2,(H,28,30)(H,31,32).
What are the key properties of 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid?
4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 3021467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).