3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol

C26H36N2O3 — CID 66824816

IUPAC3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol
SMILESCOc1ccc(N2CCN(CCCO)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H36N2O3/c1-30-25-13-12-22(19-26(25)31-24-10-5-6-11-24)28-16-15-27(14-7-17-29)23(20-28)18-21-8-3-2-4-9-21/h2-4,8-9,12-13,19,23-24,29H,5-7,10-11,14-18,20H2,1H3
InChIKeyNEJOQJXSMMJPDK-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.13
Rot. Bonds9

About 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol

3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol (PubChem CID 66824816) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol
PubChem CID66824816
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol
SMILESCOc1ccc(N2CCN(CCCO)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H36N2O3/c1-30-25-13-12-22(19-26(25)31-24-10-5-6-11-24)28-16-15-27(14-7-17-29)23(20-28)18-21-8-3-2-4-9-21/h2-4,8-9,12-13,19,23-24,29H,5-7,10-11,14-18,20H2,1H3
InChIKeyNEJOQJXSMMJPDK-UHFFFAOYSA-N
XLogP4.13
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.13
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

(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methylpiperazine
CID 23627568
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
2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(pyridin-2-ylmethyl)piperazine
CID 67272024
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone
CID 123468996
5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 52919397
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
[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58189122

Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol (CID 66824816) is 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol is COc1ccc(N2CCN(CCCO)C(Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol?
The InChIKey is NEJOQJXSMMJPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-30-25-13-12-22(19-26(25)31-24-10-5-6-11-24)28-16-15-27(14-7-17-29)23(20-28)18-21-8-3-2-4-9-21/h2-4,8-9,12-13,19,23-24,29H,5-7,10-11,14-18,20H2,1H3.
What are the key properties of 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol?
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol has a molecular weight of 424.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 66824816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).