(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C23H29N3O5 — CID 122268052

IUPAC(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCc1cnc(OC2CCCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)C2)nc1
InChIInChI=1S/C23H29N3O5/c1-5-16-13-24-23(25-14-16)31-18-7-6-10-26(15-18)21(27)9-8-17-11-19(28-2)22(30-4)20(12-17)29-3/h8-9,11-14,18H,5-7,10,15H2,1-4H3/b9-8+
InChIKeyQBNWRQKCKGERQT-CMDGGOBGSA-N
MW427.50 g/mol
LogP3.15
Rot. Bonds8

About (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 122268052) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID122268052
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCc1cnc(OC2CCCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)C2)nc1
InChIInChI=1S/C23H29N3O5/c1-5-16-13-24-23(25-14-16)31-18-7-6-10-26(15-18)21(27)9-8-17-11-19(28-2)22(30-4)20(12-17)29-3/h8-9,11-14,18H,5-7,10,15H2,1-4H3/b9-8+
InChIKeyQBNWRQKCKGERQT-CMDGGOBGSA-N
XLogP3.15
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122261311
(E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122268255
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 122268248
(3,4-dimethoxyphenyl)-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122268015
(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90636130
(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 122258555
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 122268069
N-[(3,4-dimethoxyphenyl)methyl]-3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122268321
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122268217
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 122268059
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 122268052) is (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CCc1cnc(OC2CCCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)C2)nc1.
What is the InChIKey of (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QBNWRQKCKGERQT-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-5-16-13-24-23(25-14-16)31-18-7-6-10-26(15-18)21(27)9-8-17-11-19(28-2)22(30-4)20(12-17)29-3/h8-9,11-14,18H,5-7,10,15H2,1-4H3/b9-8+.
What are the key properties of (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 427.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122268052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).