tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate

C26H36N4O3 — CID 69451467

IUPACtert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCCC(C)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C26H36N4O3/c1-6-19(2)20-7-9-21(10-8-20)27-24(31)28-22-11-13-23(14-12-22)29-15-17-30(18-16-29)25(32)33-26(3,4)5/h7-14,19H,6,15-18H2,1-5H3,(H2,27,28,31)
InChIKeyLTWWSHBIYAOCAZ-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate (PubChem CID 69451467) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
PubChem CID69451467
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Nametert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCCC(C)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C26H36N4O3/c1-6-19(2)20-7-9-21(10-8-20)27-24(31)28-22-11-13-23(14-12-22)29-15-17-30(18-16-29)25(32)33-26(3,4)5/h7-14,19H,6,15-18H2,1-5H3,(H2,27,28,31)
InChIKeyLTWWSHBIYAOCAZ-UHFFFAOYSA-N
XLogP5.90
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
tert-butyl 4-[4-[(2-methylsulfanylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449605
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
CID 103820851
N-[4-[(2S)-butan-2-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 40635402
tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate
CID 170829181
N-(4-butan-2-ylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 3545581
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate
CID 171891387
2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 23098501
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate (CID 69451467) is tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate is CCC(C)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is LTWWSHBIYAOCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-6-19(2)20-7-9-21(10-8-20)27-24(31)28-22-11-13-23(14-12-22)29-15-17-30(18-16-29)25(32)33-26(3,4)5/h7-14,19H,6,15-18H2,1-5H3,(H2,27,28,31).
What are the key properties of tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69451467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).