tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate

C19H37N3O4 — CID 55867055

IUPACtert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate
SMILESCC(C)COCCC(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H37N3O4/c1-16(2)15-25-14-7-17(23)20-8-6-9-21-10-12-22(13-11-21)18(24)26-19(3,4)5/h16H,6-15H2,1-5H3,(H,20,23)
InChIKeyYEFYGTMWBXQDNZ-UHFFFAOYSA-N
MW371.52 g/mol
LogP2.11
Rot. Bonds9

About tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate (PubChem CID 55867055) has the molecular formula C19H37N3O4 and a molecular weight of 371.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate
PubChem CID55867055
Molecular FormulaC19H37N3O4
Molecular Weight371.52 g/mol
Exact Mass371.28
IUPAC Nametert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate
SMILESCC(C)COCCC(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H37N3O4/c1-16(2)15-25-14-7-17(23)20-8-6-9-21-10-12-22(13-11-21)18(24)26-19(3,4)5/h16H,6-15H2,1-5H3,(H,20,23)
InChIKeyYEFYGTMWBXQDNZ-UHFFFAOYSA-N
XLogP2.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.11
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 4-[3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111402312
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111002656
tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate
CID 107243499
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[3-[bis(2-methylpropyl)amino]propyl]piperazine-1-carboxylate
CID 121362451
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
CID 107243487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate (CID 55867055) is tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate is CC(C)COCCC(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate?
The InChIKey is YEFYGTMWBXQDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O4/c1-16(2)15-25-14-7-17(23)20-8-6-9-21-10-12-22(13-11-21)18(24)26-19(3,4)5/h16H,6-15H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate has a molecular weight of 371.52 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55867055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).