tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate

C22H33N3O4 — CID 55866663

IUPACtert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)25-16-14-24(15-17-25)13-7-12-23-20(27)11-10-19(26)18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3,(H,23,27)
InChIKeyANRHNVQWEWZSMP-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.71
Rot. Bonds8

About tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate (PubChem CID 55866663) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
PubChem CID55866663
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nametert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)25-16-14-24(15-17-25)13-7-12-23-20(27)11-10-19(26)18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3,(H,23,27)
InChIKeyANRHNVQWEWZSMP-UHFFFAOYSA-N
XLogP2.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.71
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

N-(3-morpholin-4-ylpropyl)-4-oxo-4-phenylbutanamide
CID 6734075
4-oxo-4-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119394229
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55866016
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
CID 60518444
tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736921
tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate
CID 55867055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate (CID 55866663) is tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)CCC(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate?
The InChIKey is ANRHNVQWEWZSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)25-16-14-24(15-17-25)13-7-12-23-20(27)11-10-19(26)18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55866663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).