1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone

C26H34N2O4 — CID 58189146

IUPAC1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H34N2O4/c1-30-19-26(29)28-15-14-27(18-22(28)16-20-8-4-3-5-9-20)21-12-13-24(31-2)25(17-21)32-23-10-6-7-11-23/h3-5,8-9,12-13,17,22-23H,6-7,10-11,14-16,18-19H2,1-2H3/t22-/m0/s1
InChIKeySOSKKRMDBGHLNJ-QFIPXVFZSA-N
MW438.57 g/mol
LogP3.92
Rot. Bonds8

About 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone

1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 58189146) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
PubChem CID58189146
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H34N2O4/c1-30-19-26(29)28-15-14-27(18-22(28)16-20-8-4-3-5-9-20)21-12-13-24(31-2)25(17-21)32-23-10-6-7-11-23/h3-5,8-9,12-13,17,22-23H,6-7,10-11,14-16,18-19H2,1-2H3/t22-/m0/s1
InChIKeySOSKKRMDBGHLNJ-QFIPXVFZSA-N
XLogP3.92
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone with MolForge

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Launch Full Analysis

Related Compounds

3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512
4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 58189011
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
CID 67289879
N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide
CID 88582948
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 58188948
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 66824930
[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-(1-hydroxycyclopropyl)methanone
CID 67292598
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
CID 58189217
1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 66826219
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 58189028
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 58188998

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone (CID 58189146) is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is SOSKKRMDBGHLNJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-30-19-26(29)28-15-14-27(18-22(28)16-20-8-4-3-5-9-20)21-12-13-24(31-2)25(17-21)32-23-10-6-7-11-23/h3-5,8-9,12-13,17,22-23H,6-7,10-11,14-16,18-19H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone?
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 438.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 58189146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).