1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

C19H25N3O2 — CID 96571230

IUPAC1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCC[C@H]2CCn2ccnc2)c1
InChIInChI=1S/C19H25N3O2/c1-24-18-7-4-5-16(13-18)14-19(23)22-10-3-2-6-17(22)8-11-21-12-9-20-15-21/h4-5,7,9,12-13,15,17H,2-3,6,8,10-11,14H2,1H3/t17-/m0/s1
InChIKeyNCLNHRAXMIQNCX-KRWDZBQOSA-N
MW327.43 g/mol
LogP2.91
Rot. Bonds6

About 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 96571230) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID96571230
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCC[C@H]2CCn2ccnc2)c1
InChIInChI=1S/C19H25N3O2/c1-24-18-7-4-5-16(13-18)14-19(23)22-10-3-2-6-17(22)8-11-21-12-9-20-15-21/h4-5,7,9,12-13,15,17H,2-3,6,8,10-11,14H2,1H3/t17-/m0/s1
InChIKeyNCLNHRAXMIQNCX-KRWDZBQOSA-N
XLogP2.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
2-(3-methoxyphenyl)-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 125009146
2-[1-[2-(3-methoxyphenyl)acetyl]piperidin-2-yl]acetic acid
CID 61009136
2-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484743
1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70730119
2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone
CID 96572781
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 67753486
1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 70740922
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
(4-ethoxyphenyl)-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone
CID 96573519

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 96571230) is 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCCC[C@H]2CCn2ccnc2)c1.
What is the InChIKey of 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is NCLNHRAXMIQNCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-24-18-7-4-5-16(13-18)14-19(23)22-10-3-2-6-17(22)8-11-21-12-9-20-15-21/h4-5,7,9,12-13,15,17H,2-3,6,8,10-11,14H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 327.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 96571230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).