1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

C20H25N3O3 — CID 91779161

IUPAC1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCCC(Cn3ccnc3)C2)cc1
InChIInChI=1S/C20H25N3O3/c1-26-18-6-4-17(5-7-18)19(24)8-9-20(25)23-11-2-3-16(14-23)13-22-12-10-21-15-22/h4-7,10,12,15-16H,2-3,8-9,11,13-14H2,1H3
InChIKeyLMPJISFGRRFGIN-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.79
Rot. Bonds7

About 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 91779161) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
PubChem CID91779161
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCCC(Cn3ccnc3)C2)cc1
InChIInChI=1S/C20H25N3O3/c1-26-18-6-4-17(5-7-18)19(24)8-9-20(25)23-11-2-3-16(14-23)13-22-12-10-21-15-22/h4-7,10,12,15-16H,2-3,8-9,11,13-14H2,1H3
InChIKeyLMPJISFGRRFGIN-UHFFFAOYSA-N
XLogP2.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110610297
[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 92628404
5-[3-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 70727298
7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171386925
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 70707433
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone
CID 97132287
1-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 124609916
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
(3S)-1-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperidine-3-carboxylic acid
CID 120684511
[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 96575104
1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
CID 119377036

Frequently Asked Questions

What is the IUPAC name of 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (CID 91779161) is 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CCCC(Cn3ccnc3)C2)cc1.
What is the InChIKey of 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is LMPJISFGRRFGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-26-18-6-4-17(5-7-18)19(24)8-9-20(25)23-11-2-3-16(14-23)13-22-12-10-21-15-22/h4-7,10,12,15-16H,2-3,8-9,11,13-14H2,1H3.
What are the key properties of 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 355.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 91779161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).