[4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C22H33N3O4 — CID 123537220

IUPAC[4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)N3CCC(CO)C3)CC2)cc1OC1CCCC1
InChIInChI=1S/C22H33N3O4/c1-28-20-7-6-18(14-21(20)29-19-4-2-3-5-19)23-10-12-24(13-11-23)22(27)25-9-8-17(15-25)16-26/h6-7,14,17,19,26H,2-5,8-13,15-16H2,1H3
InChIKeyNIJJVCVAMZANIG-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.57
Rot. Bonds5

About [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 123537220) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID123537220
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name[4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)N3CCC(CO)C3)CC2)cc1OC1CCCC1
InChIInChI=1S/C22H33N3O4/c1-28-20-7-6-18(14-21(20)29-19-4-2-3-5-19)23-10-12-24(13-11-23)22(27)25-9-8-17(15-25)16-26/h6-7,14,17,19,26H,2-5,8-13,15-16H2,1H3
InChIKeyNIJJVCVAMZANIG-UHFFFAOYSA-N
XLogP2.57
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.57
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

[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58189122
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane
CID 143534246
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone
CID 67291254
tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 66826381
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 10266977
[1-(4-methoxy-3-methylphenyl)piperidin-4-yl]methanol
CID 126696055
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-2-one
CID 66824781
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 15391990

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 123537220) is [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1ccc(N2CCN(C(=O)N3CCC(CO)C3)CC2)cc1OC1CCCC1.
What is the InChIKey of [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NIJJVCVAMZANIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-28-20-7-6-18(14-21(20)29-19-4-2-3-5-19)23-10-12-24(13-11-23)22(27)25-9-8-17(15-25)16-26/h6-7,14,17,19,26H,2-5,8-13,15-16H2,1H3.
What are the key properties of [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 403.52 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123537220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).