(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid

C20H23N3O2 — CID 24812324

IUPAC(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cccc(NCC3CCNCC3)n2)c1
InChIInChI=1S/C20H23N3O2/c24-20(25)8-7-15-3-1-4-17(13-15)18-5-2-6-19(23-18)22-14-16-9-11-21-12-10-16/h1-8,13,16,21H,9-12,14H2,(H,22,23)(H,24,25)/b8-7+
InChIKeyKBIALGOXAFELTP-BQYQJAHWSA-N
MW337.42 g/mol
LogP3.26
Rot. Bonds6

About (E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid (PubChem CID 24812324) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid
PubChem CID24812324
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cccc(NCC3CCNCC3)n2)c1
InChIInChI=1S/C20H23N3O2/c24-20(25)8-7-15-3-1-4-17(13-15)18-5-2-6-19(23-18)22-14-16-9-11-21-12-10-16/h1-8,13,16,21H,9-12,14H2,(H,22,23)(H,24,25)/b8-7+
InChIKeyKBIALGOXAFELTP-BQYQJAHWSA-N
XLogP3.26
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.26
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-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid (CID 24812324) is (E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cccc(NCC3CCNCC3)n2)c1.
What is the InChIKey of (E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid?
The InChIKey is KBIALGOXAFELTP-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-20(25)8-7-15-3-1-4-17(13-15)18-5-2-6-19(23-18)22-14-16-9-11-21-12-10-16/h1-8,13,16,21H,9-12,14H2,(H,22,23)(H,24,25)/b8-7+.
What are the key properties of (E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24812324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).