tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate

C21H33N3O4 — CID 9068973

IUPACtert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCCOc1ccccc1N1CCN(C(=O)CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H33N3O4/c1-5-27-18-10-7-6-9-17(18)23-13-15-24(16-14-23)19(25)11-8-12-22-20(26)28-21(2,3)4/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,22,26)
InChIKeyJQSKTOLETKVXOT-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.04
Rot. Bonds7

About tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 9068973) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID9068973
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCCOc1ccccc1N1CCN(C(=O)CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H33N3O4/c1-5-27-18-10-7-6-9-17(18)23-13-15-24(16-14-23)19(25)11-8-12-22-20(26)28-21(2,3)4/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,22,26)
InChIKeyJQSKTOLETKVXOT-UHFFFAOYSA-N
XLogP3.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 9415450
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
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1-butyl-3-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
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tert-butyl N-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutyl]carbamate
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tert-butyl N-[3-[[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919622
4-ethoxy-3-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 86938558
2-(2-ethoxyanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate (CID 9068973) is tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate is CCOc1ccccc1N1CCN(C(=O)CCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is JQSKTOLETKVXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-5-27-18-10-7-6-9-17(18)23-13-15-24(16-14-23)19(25)11-8-12-22-20(26)28-21(2,3)4/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 391.51 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 9068973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).