2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide

C26H33N3O4 — CID 66824930

IUPAC2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)CC1Cc1ccccc1
InChIInChI=1S/C26H33N3O4/c1-27-25(30)26(31)29-15-14-28(18-21(29)16-19-8-4-3-5-9-19)20-12-13-23(32-2)24(17-20)33-22-10-6-7-11-22/h3-5,8-9,12-13,17,21-22H,6-7,10-11,14-16,18H2,1-2H3,(H,27,30)
InChIKeyUVRXADBVBBIPRL-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.02
Rot. Bonds6

About 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide

2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide (PubChem CID 66824930) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
PubChem CID66824930
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)CC1Cc1ccccc1
InChIInChI=1S/C26H33N3O4/c1-27-25(30)26(31)29-15-14-28(18-21(29)16-19-8-4-3-5-9-19)20-12-13-23(32-2)24(17-20)33-22-10-6-7-11-22/h3-5,8-9,12-13,17,21-22H,6-7,10-11,14-16,18H2,1-2H3,(H,27,30)
InChIKeyUVRXADBVBBIPRL-UHFFFAOYSA-N
XLogP3.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 58189011
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 66826508
[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-(1-hydroxycyclopropyl)methanone
CID 67292598
N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide
CID 88582948
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 58189028
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)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 58188998
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide (CID 66824930) is 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide is CNC(=O)C(=O)N1CCN(c2ccc(OC)c(OC3CCCC3)c2)CC1Cc1ccccc1.
What is the InChIKey of 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide?
The InChIKey is UVRXADBVBBIPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-27-25(30)26(31)29-15-14-28(18-21(29)16-19-8-4-3-5-9-19)20-12-13-23(32-2)24(17-20)33-22-10-6-7-11-22/h3-5,8-9,12-13,17,21-22H,6-7,10-11,14-16,18H2,1-2H3,(H,27,30).
What are the key properties of 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide?
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide has a molecular weight of 451.57 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 66824930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).