1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone

C28H34N4O3 — CID 58189217

IUPAC1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3cnc[nH]3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C28H34N4O3/c1-34-26-12-11-23(17-27(26)35-25-9-5-6-10-25)31-13-14-32(28(33)16-22-18-29-20-30-22)24(19-31)15-21-7-3-2-4-8-21/h2-4,7-8,11-12,17-18,20,24-25H,5-6,9-10,13-16,19H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyJZQFAOQCFDQIHR-DEOSSOPVSA-N
MW474.61 g/mol
LogP4.24
Rot. Bonds8

About 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone

1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone (PubChem CID 58189217) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
PubChem CID58189217
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3cnc[nH]3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C28H34N4O3/c1-34-26-12-11-23(17-27(26)35-25-9-5-6-10-25)31-13-14-32(28(33)16-22-18-29-20-30-22)24(19-31)15-21-7-3-2-4-8-21/h2-4,7-8,11-12,17-18,20,24-25H,5-6,9-10,13-16,19H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyJZQFAOQCFDQIHR-DEOSSOPVSA-N
XLogP4.24
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone (CID 58189217) is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone is COc1ccc(N2CCN(C(=O)Cc3cnc[nH]3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The InChIKey is JZQFAOQCFDQIHR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-34-26-12-11-23(17-27(26)35-25-9-5-6-10-25)31-13-14-32(28(33)16-22-18-29-20-30-22)24(19-31)15-21-7-3-2-4-8-21/h2-4,7-8,11-12,17-18,20,24-25H,5-6,9-10,13-16,19H2,1H3,(H,29,30)/t24-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone has a molecular weight of 474.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 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-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 58189217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).