tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate

C27H36N4O3 — CID 166062483

IUPACtert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ccc(N4CCCCC4)cc3)cc2)C(=O)C1
InChIInChI=1S/C27H36N4O3/c1-27(2,3)34-26(33)31-18-17-30(25(32)20-31)19-21-7-9-22(10-8-21)28-23-11-13-24(14-12-23)29-15-5-4-6-16-29/h7-14,28H,4-6,15-20H2,1-3H3
InChIKeyHVWJJUJZHKKNJR-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 166062483) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate
PubChem CID166062483
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nametert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ccc(N4CCCCC4)cc3)cc2)C(=O)C1
InChIInChI=1S/C27H36N4O3/c1-27(2,3)34-26(33)31-18-17-30(25(32)20-31)19-21-7-9-22(10-8-21)28-23-11-13-24(14-12-23)29-15-5-4-6-16-29/h7-14,28H,4-6,15-20H2,1-3H3
InChIKeyHVWJJUJZHKKNJR-UHFFFAOYSA-N
XLogP5.00
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate
CID 178035800
N-hydroxy-2,2-dimethyl-N-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]propanamide
CID 168752934
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7409309
tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 167438769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate (CID 166062483) is tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ccc(N4CCCCC4)cc3)cc2)C(=O)C1.
What is the InChIKey of tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HVWJJUJZHKKNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-27(2,3)34-26(33)31-18-17-30(25(32)20-31)19-21-7-9-22(10-8-21)28-23-11-13-24(14-12-23)29-15-5-4-6-16-29/h7-14,28H,4-6,15-20H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 166062483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).