2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone

C20H30N2O3 — CID 100678175

IUPAC2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1CN1CCN(C(=O)C[C@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C20H30N2O3/c1-25-19-9-5-3-7-17(19)15-21-10-12-22(13-11-21)20(24)14-16-6-2-4-8-18(16)23/h3,5,7,9,16,18,23H,2,4,6,8,10-15H2,1H3/t16-,18+/m1/s1
InChIKeySKYVQDWMQPOZKZ-AEFFLSMTSA-N
MW346.47 g/mol
LogP2.28
Rot. Bonds5

About 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone

2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 100678175) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID100678175
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1CN1CCN(C(=O)C[C@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C20H30N2O3/c1-25-19-9-5-3-7-17(19)15-21-10-12-22(13-11-21)20(24)14-16-6-2-4-8-18(16)23/h3,5,7,9,16,18,23H,2,4,6,8,10-15H2,1H3/t16-,18+/m1/s1
InChIKeySKYVQDWMQPOZKZ-AEFFLSMTSA-N
XLogP2.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-cyclopentyl-1-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 136519424
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 95299608
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
(2-hydroxycyclopentyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110014493
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 119876167
2-cyclohexyl-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55330434
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110398993
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119876135
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
2-(2-methoxyphenyl)-1-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethanone
CID 95293833
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 51144911
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 100678175) is 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1ccccc1CN1CCN(C(=O)C[C@H]2CCCC[C@@H]2O)CC1.
What is the InChIKey of 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SKYVQDWMQPOZKZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-25-19-9-5-3-7-17(19)15-21-10-12-22(13-11-21)20(24)14-16-6-2-4-8-18(16)23/h3,5,7,9,16,18,23H,2,4,6,8,10-15H2,1H3/t16-,18+/m1/s1.
What are the key properties of 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-hydroxycyclohexyl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 100678175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).