(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid

C13H16ClN3O2 — CID 68964760

IUPAC(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC2CCNCC2)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2/c14-11-7-9(1-2-12(18)19)8-16-13(11)17-10-3-5-15-6-4-10/h1-2,7-8,10,15H,3-6H2,(H,16,17)(H,18,19)/b2-1+
InChIKeyRNYFLODXLVEGPQ-OWOJBTEDSA-N
MW281.74 g/mol
LogP2.00
Rot. Bonds4

About (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68964760) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
PubChem CID68964760
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC2CCNCC2)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2/c14-11-7-9(1-2-12(18)19)8-16-13(11)17-10-3-5-15-6-4-10/h1-2,7-8,10,15H,3-6H2,(H,16,17)(H,18,19)/b2-1+
InChIKeyRNYFLODXLVEGPQ-OWOJBTEDSA-N
XLogP2.00
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid (CID 68964760) is (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NC2CCNCC2)c(Cl)c1.
What is the InChIKey of (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RNYFLODXLVEGPQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-11-7-9(1-2-12(18)19)8-16-13(11)17-10-3-5-15-6-4-10/h1-2,7-8,10,15H,3-6H2,(H,16,17)(H,18,19)/b2-1+.
What are the key properties of (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68964760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).