(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one

C22H29N3O3 — CID 132970323

IUPAC(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1ccccc1C/C(C)=C/C(=O)N1CCC(C(O)c2nccn2C)CC1
InChIInChI=1S/C22H29N3O3/c1-16(14-18-6-4-5-7-19(18)28-3)15-20(26)25-11-8-17(9-12-25)21(27)22-23-10-13-24(22)2/h4-7,10,13,15,17,21,27H,8-9,11-12,14H2,1-3H3/b16-15+
InChIKeyGVCJRGDWBQQVLO-FOCLMDBBSA-N
MW383.49 g/mol
LogP2.89
Rot. Bonds6

About (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one

(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one (PubChem CID 132970323) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
PubChem CID132970323
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1ccccc1C/C(C)=C/C(=O)N1CCC(C(O)c2nccn2C)CC1
InChIInChI=1S/C22H29N3O3/c1-16(14-18-6-4-5-7-19(18)28-3)15-20(26)25-11-8-17(9-12-25)21(27)22-23-10-13-24(22)2/h4-7,10,13,15,17,21,27H,8-9,11-12,14H2,1-3H3/b16-15+
InChIKeyGVCJRGDWBQQVLO-FOCLMDBBSA-N
XLogP2.89
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]-N-(2-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 97443799
1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126795178
(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-phenylpropan-1-one
CID 124616877
1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770838
2-(2-methoxyphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70718807
3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 91795299
1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 99699881
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126783799
N-(2-acetamidophenyl)-2-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]acetamide
CID 95133334
1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 124750923
5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99933001
(E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide
CID 98184686

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one (CID 132970323) is (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one is COc1ccccc1C/C(C)=C/C(=O)N1CCC(C(O)c2nccn2C)CC1.
What is the InChIKey of (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
The InChIKey is GVCJRGDWBQQVLO-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16(14-18-6-4-5-7-19(18)28-3)15-20(26)25-11-8-17(9-12-25)21(27)22-23-10-13-24(22)2/h4-7,10,13,15,17,21,27H,8-9,11-12,14H2,1-3H3/b16-15+.
What are the key properties of (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one has a molecular weight of 383.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 132970323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).