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

C25H34N4O3 — CID 69450157

IUPACtert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C25H34N4O3/c1-18(2)19-6-8-20(9-7-19)26-23(30)27-21-10-12-22(13-11-21)28-14-16-29(17-15-28)24(31)32-25(3,4)5/h6-13,18H,14-17H2,1-5H3,(H2,26,27,30)
InChIKeyQBJUAKDTAATBMC-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.51
Rot. Bonds4

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

tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate (PubChem CID 69450157) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
PubChem CID69450157
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Nametert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C25H34N4O3/c1-18(2)19-6-8-20(9-7-19)26-23(30)27-21-10-12-22(13-11-21)28-14-16-29(17-15-28)24(31)32-25(3,4)5/h6-13,18H,14-17H2,1-5H3,(H2,26,27,30)
InChIKeyQBJUAKDTAATBMC-UHFFFAOYSA-N
XLogP5.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.51
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-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69451467
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 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158081768
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
CID 70287063
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-propan-2-ylbenzamide
CID 110369681
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate (CID 69450157) is tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate is CC(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-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is QBJUAKDTAATBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-18(2)19-6-8-20(9-7-19)26-23(30)27-21-10-12-22(13-11-21)28-14-16-29(17-15-28)24(31)32-25(3,4)5/h6-13,18H,14-17H2,1-5H3,(H2,26,27,30).
What are the key properties of tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 5.51, 4 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-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69450157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).