[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone

C20H28N4O3 — CID 110123350

IUPAC[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone
SMILESCOc1ccc(CN(C)CC2(O)CCCN(C(=O)c3ncc[nH]3)CC2)cc1
InChIInChI=1S/C20H28N4O3/c1-23(14-16-4-6-17(27-2)7-5-16)15-20(26)8-3-12-24(13-9-20)19(25)18-21-10-11-22-18/h4-7,10-11,26H,3,8-9,12-15H2,1-2H3,(H,21,22)
InChIKeyUOAMFBVTFOWGOS-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.91
Rot. Bonds6

About [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone

[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone (PubChem CID 110123350) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone
PubChem CID110123350
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone
SMILESCOc1ccc(CN(C)CC2(O)CCCN(C(=O)c3ncc[nH]3)CC2)cc1
InChIInChI=1S/C20H28N4O3/c1-23(14-16-4-6-17(27-2)7-5-16)15-20(26)8-3-12-24(13-9-20)19(25)18-21-10-11-22-18/h4-7,10-11,26H,3,8-9,12-15H2,1-2H3,(H,21,22)
InChIKeyUOAMFBVTFOWGOS-UHFFFAOYSA-N
XLogP1.91
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone with MolForge

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Related Compounds

[(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone
CID 124957075
3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 110123206
[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 124947723
[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 127245257
1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone
CID 110123347
(3S)-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 95804626
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 118740283
4-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoic acid
CID 65212652
[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopentyl]methanol
CID 62267034
1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]piperidin-2-one
CID 56757869
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 127245267
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 155990699

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone?
The IUPAC name of [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone (CID 110123350) is [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone?
The canonical SMILES for [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone is COc1ccc(CN(C)CC2(O)CCCN(C(=O)c3ncc[nH]3)CC2)cc1.
What is the InChIKey of [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone?
The InChIKey is UOAMFBVTFOWGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-23(14-16-4-6-17(27-2)7-5-16)15-20(26)8-3-12-24(13-9-20)19(25)18-21-10-11-22-18/h4-7,10-11,26H,3,8-9,12-15H2,1-2H3,(H,21,22).
What are the key properties of [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone?
[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone has a molecular weight of 372.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 110123350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).