2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone

C19H29N3O3 — CID 124999720

IUPAC2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
SMILESO=C(CO)N1CCC[C@](O)(CN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C19H29N3O3/c23-15-18(24)22-9-4-7-19(25,8-10-22)16-20-11-13-21(14-12-20)17-5-2-1-3-6-17/h1-3,5-6,23,25H,4,7-16H2/t19-/m1/s1
InChIKeyRQQHAFVWNXJEAI-LJQANCHMSA-N
MW347.46 g/mol
LogP0.54
Rot. Bonds4

About 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone

2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone (PubChem CID 124999720) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
PubChem CID124999720
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
SMILESO=C(CO)N1CCC[C@](O)(CN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C19H29N3O3/c23-15-18(24)22-9-4-7-19(25,8-10-22)16-20-11-13-21(14-12-20)17-5-2-1-3-6-17/h1-3,5-6,23,25H,4,7-16H2/t19-/m1/s1
InChIKeyRQQHAFVWNXJEAI-LJQANCHMSA-N
XLogP0.54
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 129460105
2-(1-hydroxycyclopentyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 111430178
1-(benzenesulfonyl)-4-[(4-phenylpiperazin-1-yl)methyl]piperidin-4-ol
CID 3817664
2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 129455156
1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 125026140
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
CID 132771183
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
2-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]phenol
CID 110904871
1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124983047
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone (CID 124999720) is 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone is O=C(CO)N1CCC[C@](O)(CN2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone?
The InChIKey is RQQHAFVWNXJEAI-LJQANCHMSA-N. The full InChI is InChI=1S/C19H29N3O3/c23-15-18(24)22-9-4-7-19(25,8-10-22)16-20-11-13-21(14-12-20)17-5-2-1-3-6-17/h1-3,5-6,23,25H,4,7-16H2/t19-/m1/s1.
What are the key properties of 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone?
2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone has a molecular weight of 347.46 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 124999720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).