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

C26H34N4O4 — CID 66825417

IUPAC3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
SMILESCOc1ccc(N2CCN(C(=O)CC(=O)NN)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H34N4O4/c1-33-23-12-11-20(16-24(23)34-22-9-5-6-10-22)29-13-14-30(26(32)17-25(31)28-27)21(18-29)15-19-7-3-2-4-8-19/h2-4,7-8,11-12,16,21-22H,5-6,9-10,13-15,17-18,27H2,1H3,(H,28,31)
InChIKeyXOELSMPBKHSRLZ-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.66
Rot. Bonds8

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

3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide (PubChem CID 66825417) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide.

Molecular Properties

Compound Name3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
PubChem CID66825417
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
SMILESCOc1ccc(N2CCN(C(=O)CC(=O)NN)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H34N4O4/c1-33-23-12-11-20(16-24(23)34-22-9-5-6-10-22)29-13-14-30(26(32)17-25(31)28-27)21(18-29)15-19-7-3-2-4-8-19/h2-4,7-8,11-12,16,21-22H,5-6,9-10,13-15,17-18,27H2,1H3,(H,28,31)
InChIKeyXOELSMPBKHSRLZ-UHFFFAOYSA-N
XLogP2.66
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide?
The IUPAC name of 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide (CID 66825417) is 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide.
What is the SMILES notation for 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide?
The canonical SMILES for 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide is COc1ccc(N2CCN(C(=O)CC(=O)NN)C(Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide?
The InChIKey is XOELSMPBKHSRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-33-23-12-11-20(16-24(23)34-22-9-5-6-10-22)29-13-14-30(26(32)17-25(31)28-27)21(18-29)15-19-7-3-2-4-8-19/h2-4,7-8,11-12,16,21-22H,5-6,9-10,13-15,17-18,27H2,1H3,(H,28,31).
What are the key properties of 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide?
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide has a molecular weight of 466.58 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide is sourced from PubChem (CID 66825417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).