tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate

C24H31N3O2 — CID 112984580

IUPACtert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)29-23(28)25-21-11-13-22(14-12-21)27-18-16-26(17-19-27)15-7-10-20-8-5-4-6-9-20/h4-14H,15-19H2,1-3H3,(H,25,28)/b10-7+
InChIKeyFOOPERRKANTMNQ-JXMROGBWSA-N
MW393.53 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate

tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate (PubChem CID 112984580) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate
PubChem CID112984580
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Nametert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)29-23(28)25-21-11-13-22(14-12-21)27-18-16-26(17-19-27)15-7-10-20-8-5-4-6-9-20/h4-14H,15-19H2,1-3H3,(H,25,28)/b10-7+
InChIKeyFOOPERRKANTMNQ-JXMROGBWSA-N
XLogP4.87
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
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

N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]pentanamide
CID 112984571
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032
(4-phenylpiperazin-1-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 108989523
N-(4-acetamidophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108990296
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524
N-[4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]phenyl]acetamide
CID 18104715
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295151
N-(4-methylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide chloride
CID 53312696
tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine
CID 161481622
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
2-ethyl-N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-pyridinyl]butanamide
CID 113029507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate (CID 112984580) is tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate?
The InChIKey is FOOPERRKANTMNQ-JXMROGBWSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24(2,3)29-23(28)25-21-11-13-22(14-12-21)27-18-16-26(17-19-27)15-7-10-20-8-5-4-6-9-20/h4-14H,15-19H2,1-3H3,(H,25,28)/b10-7+.
What are the key properties of tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate?
tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate has a molecular weight of 393.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 112984580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).