ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate

C29H38N2O5 — CID 123451512

IUPACethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)CC1Cc1ccccc1
InChIInChI=1S/C29H38N2O5/c1-3-35-29(33)16-15-28(32)31-18-17-30(21-24(31)19-22-9-5-4-6-10-22)23-13-14-26(34-2)27(20-23)36-25-11-7-8-12-25/h4-6,9-10,13-14,20,24-25H,3,7-8,11-12,15-19,21H2,1-2H3
InChIKeyRZNWTOOIOYNCII-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.62
Rot. Bonds10

About ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate

ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 123451512) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID123451512
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Nameethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)CC1Cc1ccccc1
InChIInChI=1S/C29H38N2O5/c1-3-35-29(33)16-15-28(32)31-18-17-30(21-24(31)19-22-9-5-4-6-10-22)23-13-14-26(34-2)27(20-23)36-25-11-7-8-12-25/h4-6,9-10,13-14,20,24-25H,3,7-8,11-12,15-19,21H2,1-2H3
InChIKeyRZNWTOOIOYNCII-UHFFFAOYSA-N
XLogP4.62
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methoxyethanone
CID 58189146
4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 58189011
N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide
CID 88582948
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
CID 67289879
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 58188948
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)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
CID 58189217
1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 66826219
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 58189028
methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 66826508

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate (CID 123451512) is ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)CC1Cc1ccccc1.
What is the InChIKey of ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is RZNWTOOIOYNCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-3-35-29(33)16-15-28(32)31-18-17-30(21-24(31)19-22-9-5-4-6-10-22)23-13-14-26(34-2)27(20-23)36-25-11-7-8-12-25/h4-6,9-10,13-14,20,24-25H,3,7-8,11-12,15-19,21H2,1-2H3.
What are the key properties of ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 494.63 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 123451512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).