benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate

C26H33N3O5 — CID 70956156

IUPACbenzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCCCOc1cc(NC(C)=O)ccc1C(=O)CN1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H33N3O5/c1-3-4-16-33-25-17-22(27-20(2)30)10-11-23(25)24(31)18-28-12-14-29(15-13-28)26(32)34-19-21-8-6-5-7-9-21/h5-11,17H,3-4,12-16,18-19H2,1-2H3,(H,27,30)
InChIKeyKSTBRVXWRFOLMO-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.96
Rot. Bonds10

About benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate

benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 70956156) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID70956156
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Namebenzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCCCOc1cc(NC(C)=O)ccc1C(=O)CN1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H33N3O5/c1-3-4-16-33-25-17-22(27-20(2)30)10-11-23(25)24(31)18-28-12-14-29(15-13-28)26(32)34-19-21-8-6-5-7-9-21/h5-11,17H,3-4,12-16,18-19H2,1-2H3,(H,27,30)
InChIKeyKSTBRVXWRFOLMO-UHFFFAOYSA-N
XLogP3.96
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[2-[2-methyl-5-(phenylcarbamoylamino)phenoxy]ethyl]piperazine-1-carboxylate
CID 91126871
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 58987158
tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 69059335
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110659115
potassium trifluoro-[3-(4-phenylmethoxycarbonylpiperazin-1-yl)prop-1-en-2-yl]boranuide
CID 56655989
benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366473
benzyl aziridine-1-carboxylate;silane
CID 158496499
(4-acetamidophenyl)methyl piperidine-1-carboxylate
CID 67794998
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate (CID 70956156) is benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate is CCCCOc1cc(NC(C)=O)ccc1C(=O)CN1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is KSTBRVXWRFOLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-3-4-16-33-25-17-22(27-20(2)30)10-11-23(25)24(31)18-28-12-14-29(15-13-28)26(32)34-19-21-8-6-5-7-9-21/h5-11,17H,3-4,12-16,18-19H2,1-2H3,(H,27,30).
What are the key properties of benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate?
benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(4-acetamido-2-butoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 70956156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).