1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone

C16H21N3O3 — CID 56744296

IUPAC1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCc1nc2ccc(CC(=O)N3CCC(O)(CO)CC3)cc2[nH]1
InChIInChI=1S/C16H21N3O3/c1-11-17-13-3-2-12(8-14(13)18-11)9-15(21)19-6-4-16(22,10-20)5-7-19/h2-3,8,20,22H,4-7,9-10H2,1H3,(H,17,18)
InChIKeySUFYXGHJMGPORZ-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.76
Rot. Bonds3

About 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone

1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone (PubChem CID 56744296) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
PubChem CID56744296
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCc1nc2ccc(CC(=O)N3CCC(O)(CO)CC3)cc2[nH]1
InChIInChI=1S/C16H21N3O3/c1-11-17-13-3-2-12(8-14(13)18-11)9-15(21)19-6-4-16(22,10-20)5-7-19/h2-3,8,20,22H,4-7,9-10H2,1H3,(H,17,18)
InChIKeySUFYXGHJMGPORZ-UHFFFAOYSA-N
XLogP0.76
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-3H-benzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110772537
2,2-dimethyl-1-[4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801573
2-(2-methyl-3H-benzimidazol-5-yl)-1-(5-methylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone
CID 72933179
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087
2-(2-methyl-3H-benzimidazol-5-yl)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 110814291
2-(4-fluorophenyl)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643384
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 154907116
1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 169412311
(6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97193624
1-(hydroxymethyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 115182270
7-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 50960317
1-(4-acetylpiperazin-1-yl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanone
CID 110772829

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone (CID 56744296) is 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The canonical SMILES for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone is Cc1nc2ccc(CC(=O)N3CCC(O)(CO)CC3)cc2[nH]1.
What is the InChIKey of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The InChIKey is SUFYXGHJMGPORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-17-13-3-2-12(8-14(13)18-11)9-15(21)19-6-4-16(22,10-20)5-7-19/h2-3,8,20,22H,4-7,9-10H2,1H3,(H,17,18).
What are the key properties of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone?
1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone has a molecular weight of 303.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone is sourced from PubChem (CID 56744296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).