tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate

C18H27N3O3 — CID 52579913

IUPACtert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-13-11-20(12-14-21)10-9-16(22)19-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,19,22)
InChIKeyKVQDUSPSYQPTKW-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate

tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate (PubChem CID 52579913) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
PubChem CID52579913
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-13-11-20(12-14-21)10-9-16(22)19-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,19,22)
InChIKeyKVQDUSPSYQPTKW-UHFFFAOYSA-N
XLogP2.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 719539
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CID 110927390
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
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tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate
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3-[4-(2-methylbenzoyl)piperazin-1-yl]-N-phenylpropanamide
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tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
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tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
3-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-N-phenylpropanamide
CID 110422037
N-(4-tert-butylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate (CID 52579913) is tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCC(=O)Nc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate?
The InChIKey is KVQDUSPSYQPTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-13-11-20(12-14-21)10-9-16(22)19-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate?
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate is sourced from PubChem (CID 52579913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).