(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one

C22H29N3O3 — CID 90492770

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCCc1nccn1CC1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C22H29N3O3/c1-4-21-23-11-14-25(21)16-18-9-12-24(13-10-18)22(26)8-6-17-5-7-19(27-2)20(15-17)28-3/h5-8,11,14-15,18H,4,9-10,12-13,16H2,1-3H3/b8-6+
InChIKeyMQPSMBQAAPEIAF-SOFGYWHQSA-N
MW383.49 g/mol
LogP3.41
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 90492770) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID90492770
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCCc1nccn1CC1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C22H29N3O3/c1-4-21-23-11-14-25(21)16-18-9-12-24(13-10-18)22(26)8-6-17-5-7-19(27-2)20(15-17)28-3/h5-8,11,14-15,18H,4,9-10,12-13,16H2,1-3H3/b8-6+
InChIKeyMQPSMBQAAPEIAF-SOFGYWHQSA-N
XLogP3.41
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.41
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

1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 55735810
[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 90493290
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one
CID 71800928
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
2-(4-chlorophenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90492788
2-cyclohexyl-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90492733
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one (CID 90492770) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one is CCc1nccn1CC1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MQPSMBQAAPEIAF-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-21-23-11-14-25(21)16-18-9-12-24(13-10-18)22(26)8-6-17-5-7-19(27-2)20(15-17)28-3/h5-8,11,14-15,18H,4,9-10,12-13,16H2,1-3H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 383.49 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90492770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).