1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

C18H23N3O — CID 52992527

IUPAC1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCC(Cn3ccnc3)CC2)c1
InChIInChI=1S/C18H23N3O/c1-15-3-2-4-17(11-15)12-18(22)21-8-5-16(6-9-21)13-20-10-7-19-14-20/h2-4,7,10-11,14,16H,5-6,8-9,12-13H2,1H3
InChIKeyQJKMNTHYSJKUKA-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 52992527) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID52992527
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCC(Cn3ccnc3)CC2)c1
InChIInChI=1S/C18H23N3O/c1-15-3-2-4-17(11-15)12-18(22)21-8-5-16(6-9-21)13-20-10-7-19-14-20/h2-4,7,10-11,14,16H,5-6,8-9,12-13H2,1H3
InChIKeyQJKMNTHYSJKUKA-UHFFFAOYSA-N
XLogP2.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(imidazol-1-ylmethyl)-1-[(3-methylphenyl)methyl]piperidine
CID 90493809
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone;hydrochloride
CID 91659501
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 90493236
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid
CID 71784743
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124725456
N-[2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 90492606
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 90493170

Frequently Asked Questions

What is the IUPAC name of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (CID 52992527) is 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCC(Cn3ccnc3)CC2)c1.
What is the InChIKey of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is QJKMNTHYSJKUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-15-3-2-4-17(11-15)12-18(22)21-8-5-16(6-9-21)13-20-10-7-19-14-20/h2-4,7,10-11,14,16H,5-6,8-9,12-13H2,1H3.
What are the key properties of 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 297.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 52992527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).