2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone

C28H33N3O3 — CID 123468996

IUPAC2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone
SMILESCOc1ccc(N2CCN(CC(=O)c3cc[nH]c3)[C@@H](Cc3ccccc3)C2)cc1OC1CCC1
InChIInChI=1S/C28H33N3O3/c1-33-27-11-10-23(17-28(27)34-25-8-5-9-25)30-14-15-31(20-26(32)22-12-13-29-18-22)24(19-30)16-21-6-3-2-4-7-21/h2-4,6-7,10-13,17-18,24-25,29H,5,8-9,14-16,19-20H2,1H3/t24-/m0/s1
InChIKeyPNGFPZIOGXZKOO-DEOSSOPVSA-N
MW459.59 g/mol
LogP4.57
Rot. Bonds9

About 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone

2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone (PubChem CID 123468996) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone
PubChem CID123468996
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone
SMILESCOc1ccc(N2CCN(CC(=O)c3cc[nH]c3)[C@@H](Cc3ccccc3)C2)cc1OC1CCC1
InChIInChI=1S/C28H33N3O3/c1-33-27-11-10-23(17-28(27)34-25-8-5-9-25)30-14-15-31(20-26(32)22-12-13-29-18-22)24(19-30)16-21-6-3-2-4-7-21/h2-4,6-7,10-13,17-18,24-25,29H,5,8-9,14-16,19-20H2,1H3/t24-/m0/s1
InChIKeyPNGFPZIOGXZKOO-DEOSSOPVSA-N
XLogP4.57
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.57
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

1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-2-one
CID 66824781
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N'-methylacetohydrazide
CID 66826593
(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methylpiperazine
CID 23627568
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 66824816
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 58188948
2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine
CID 67272024
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)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 58189028
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
CID 66825980

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone (CID 123468996) is 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone is COc1ccc(N2CCN(CC(=O)c3cc[nH]c3)[C@@H](Cc3ccccc3)C2)cc1OC1CCC1.
What is the InChIKey of 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone?
The InChIKey is PNGFPZIOGXZKOO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-33-27-11-10-23(17-28(27)34-25-8-5-9-25)30-14-15-31(20-26(32)22-12-13-29-18-22)24(19-30)16-21-6-3-2-4-7-21/h2-4,6-7,10-13,17-18,24-25,29H,5,8-9,14-16,19-20H2,1H3/t24-/m0/s1.
What are the key properties of 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone?
2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone has a molecular weight of 459.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 123468996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).