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

C29H35N3O3 — CID 58188948

IUPAC1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccc[nH]3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H35N3O3/c1-34-27-14-13-24(20-28(27)35-26-11-5-6-12-26)31-16-17-32(29(33)19-23-10-7-15-30-23)25(21-31)18-22-8-3-2-4-9-22/h2-4,7-10,13-15,20,25-26,30H,5-6,11-12,16-19,21H2,1H3/t25-/m0/s1
InChIKeyZMFVZFKAARWVFX-VWLOTQADSA-N
MW473.62 g/mol
LogP4.85
Rot. Bonds8

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

1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone (PubChem CID 58188948) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
PubChem CID58188948
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccc[nH]3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H35N3O3/c1-34-27-14-13-24(20-28(27)35-26-11-5-6-12-26)31-16-17-32(29(33)19-23-10-7-15-30-23)25(21-31)18-22-8-3-2-4-9-22/h2-4,7-10,13-15,20,25-26,30H,5-6,11-12,16-19,21H2,1H3/t25-/m0/s1
InChIKeyZMFVZFKAARWVFX-VWLOTQADSA-N
XLogP4.85
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
CID 58189217
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
CID 67289879
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 58189011
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
CID 66825980
1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 66826219
N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide
CID 88582948
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone (CID 58188948) is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone is COc1ccc(N2CCN(C(=O)Cc3ccc[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-pyrrol-2-yl)ethanone?
The InChIKey is ZMFVZFKAARWVFX-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-34-27-14-13-24(20-28(27)35-26-11-5-6-12-26)31-16-17-32(29(33)19-23-10-7-15-30-23)25(21-31)18-22-8-3-2-4-9-22/h2-4,7-10,13-15,20,25-26,30H,5-6,11-12,16-19,21H2,1H3/t25-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone has a molecular weight of 473.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-pyrrol-2-yl)ethanone is sourced from PubChem (CID 58188948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).