2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone

C18H27N3O3 — CID 95714702

IUPAC2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(N2CCN([C@@H]3CCCN(C(=O)CO)C3)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-24-17-6-4-15(5-7-17)19-9-11-20(12-10-19)16-3-2-8-21(13-16)18(23)14-22/h4-7,16,22H,2-3,8-14H2,1H3/t16-/m1/s1
InChIKeyXJUPHFVJPJHOEU-MRXNPFEDSA-N
MW333.43 g/mol
LogP0.80
Rot. Bonds4

About 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone

2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone (PubChem CID 95714702) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
PubChem CID95714702
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(N2CCN([C@@H]3CCCN(C(=O)CO)C3)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-24-17-6-4-15(5-7-17)19-9-11-20(12-10-19)16-3-2-8-21(13-16)18(23)14-22/h4-7,16,22H,2-3,8-14H2,1H3/t16-/m1/s1
InChIKeyXJUPHFVJPJHOEU-MRXNPFEDSA-N
XLogP0.80
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-1-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42518071
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42094356
[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 42532820
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 45194665
1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-hydroxyethanone
CID 95729472
3-methoxy-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
CID 26405812
3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol
CID 29028751
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
(2,5-dimethoxyphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42532022
1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-enyl)piperidin-3-yl]piperazine
CID 56905190
2-hydroxy-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 56903793

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone (CID 95714702) is 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone is COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CO)C3)CC2)cc1.
What is the InChIKey of 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is XJUPHFVJPJHOEU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-24-17-6-4-15(5-7-17)19-9-11-20(12-10-19)16-3-2-8-21(13-16)18(23)14-22/h4-7,16,22H,2-3,8-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone?
2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 333.43 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95714702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).