3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid

C20H21N3O3 — CID 68962538

IUPAC3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC2CCN(C(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C20H21N3O3/c24-19(25)9-7-15-6-8-18(21-14-15)22-17-10-12-23(13-11-17)20(26)16-4-2-1-3-5-16/h1-9,14,17H,10-13H2,(H,21,22)(H,24,25)
InChIKeyYJCOEJSJVLYNNT-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.90
Rot. Bonds5

About 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid

3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68962538) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68962538
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC2CCN(C(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C20H21N3O3/c24-19(25)9-7-15-6-8-18(21-14-15)22-17-10-12-23(13-11-17)20(26)16-4-2-1-3-5-16/h1-9,14,17H,10-13H2,(H,21,22)(H,24,25)
InChIKeyYJCOEJSJVLYNNT-UHFFFAOYSA-N
XLogP2.90
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960944
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963274
ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate
CID 86603645
3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173125304
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637357
(E)-N-hydroxy-3-[6-[[1-(4-methylbenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637895
3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962447
(E)-3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962444
(E)-N-hydroxy-3-[6-[[1-(4-methylbenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enamide;hydrochloride
CID 87637894
3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960336
3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68965366
(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68961913

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid (CID 68962538) is 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC2CCN(C(=O)c3ccccc3)CC2)nc1.
What is the InChIKey of 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YJCOEJSJVLYNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19(25)9-7-15-6-8-18(21-14-15)22-17-10-12-23(13-11-17)20(26)16-4-2-1-3-5-16/h1-9,14,17H,10-13H2,(H,21,22)(H,24,25).
What are the key properties of 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid?
3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 351.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68962538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).