(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one

C19H22N2O2 — CID 131635675

IUPAC(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCCN(CC)Cc1cc(C(=O)/C=C/c2cccnc2)ccc1O
InChIInChI=1S/C19H22N2O2/c1-3-21(4-2)14-17-12-16(8-10-19(17)23)18(22)9-7-15-6-5-11-20-13-15/h5-13,23H,3-4,14H2,1-2H3/b9-7+
InChIKeyDAHPWSPSGKMZRR-VQHVLOKHSA-N
MW310.40 g/mol
LogP3.53
Rot. Bonds7

About (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 131635675) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID131635675
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCCN(CC)Cc1cc(C(=O)/C=C/c2cccnc2)ccc1O
InChIInChI=1S/C19H22N2O2/c1-3-21(4-2)14-17-12-16(8-10-19(17)23)18(22)9-7-15-6-5-11-20-13-15/h5-13,23H,3-4,14H2,1-2H3/b9-7+
InChIKeyDAHPWSPSGKMZRR-VQHVLOKHSA-N
XLogP3.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 131635675) is (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one is CCN(CC)Cc1cc(C(=O)/C=C/c2cccnc2)ccc1O.
What is the InChIKey of (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is DAHPWSPSGKMZRR-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-3-21(4-2)14-17-12-16(8-10-19(17)23)18(22)9-7-15-6-5-11-20-13-15/h5-13,23H,3-4,14H2,1-2H3/b9-7+.
What are the key properties of (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 310.40 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 131635675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).