(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

C26H30N4O2 — CID 86906381

IUPAC(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCC(C)n1cnnc1C1CCCN(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C26H30N4O2/c1-20(2)30-19-27-28-26(30)23-11-7-15-29(17-23)25(31)14-13-21-10-6-12-24(16-21)32-18-22-8-4-3-5-9-22/h3-6,8-10,12-14,16,19-20,23H,7,11,15,17-18H2,1-2H3/b14-13+
InChIKeyDCJKDWNDFAXCAG-BUHFOSPRSA-N
MW430.55 g/mol
LogP4.86
Rot. Bonds7

About (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 86906381) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID86906381
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCC(C)n1cnnc1C1CCCN(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C26H30N4O2/c1-20(2)30-19-27-28-26(30)23-11-7-15-29(17-23)25(31)14-13-21-10-6-12-24(16-21)32-18-22-8-4-3-5-9-22/h3-6,8-10,12-14,16,19-20,23H,7,11,15,17-18H2,1-2H3/b14-13+
InChIKeyDCJKDWNDFAXCAG-BUHFOSPRSA-N
XLogP4.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 86881853
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 86906378
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 72688368
1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192805
(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 86941346
N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55736389
3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one
CID 72685653
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86935527
2-(3-methylphenyl)-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 72920585
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781147
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (CID 86906381) is (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is CC(C)n1cnnc1C1CCCN(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)C1.
What is the InChIKey of (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DCJKDWNDFAXCAG-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-20(2)30-19-27-28-26(30)23-11-7-15-29(17-23)25(31)14-13-21-10-6-12-24(16-21)32-18-22-8-4-3-5-9-22/h3-6,8-10,12-14,16,19-20,23H,7,11,15,17-18H2,1-2H3/b14-13+.
What are the key properties of (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 430.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86906381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).