(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C22H29N3O — CID 90493135

IUPAC(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1nccn1CC1CCN(C(=O)/C=C/c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C22H29N3O/c1-17(2)21-7-4-19(5-8-21)6-9-22(26)24-13-10-20(11-14-24)16-25-15-12-23-18(25)3/h4-9,12,15,17,20H,10-11,13-14,16H2,1-3H3/b9-6+
InChIKeyANRDEPCDCBHFCC-RMKNXTFCSA-N
MW351.49 g/mol
LogP4.27
Rot. Bonds5

About (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 90493135) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID90493135
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1nccn1CC1CCN(C(=O)/C=C/c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C22H29N3O/c1-17(2)21-7-4-19(5-8-21)6-9-22(26)24-13-10-20(11-14-24)16-25-15-12-23-18(25)3/h4-9,12,15,17,20H,10-11,13-14,16H2,1-3H3/b9-6+
InChIKeyANRDEPCDCBHFCC-RMKNXTFCSA-N
XLogP4.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 90495032
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 90492770
1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 90493104
2-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 90494621
N-cyclohexyl-4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carboxamide
CID 90494748
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 2168516
(E)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39585313
(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 108756925
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19295021
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 5105018

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 90493135) is (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is Cc1nccn1CC1CCN(C(=O)/C=C/c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is ANRDEPCDCBHFCC-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H29N3O/c1-17(2)21-7-4-19(5-8-21)6-9-22(26)24-13-10-20(11-14-24)16-25-15-12-23-18(25)3/h4-9,12,15,17,20H,10-11,13-14,16H2,1-3H3/b9-6+.
What are the key properties of (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 351.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 90493135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).