tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate

C21H26ClN3O2 — CID 112984524

IUPACtert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-21(2,3)27-20(26)23-17-7-9-18(10-8-17)24-11-13-25(14-12-24)19-6-4-5-16(22)15-19/h4-10,15H,11-14H2,1-3H3,(H,23,26)
InChIKeyPIJUYJAWFNIVLY-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate

tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate (PubChem CID 112984524) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
PubChem CID112984524
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Nametert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-21(2,3)27-20(26)23-17-7-9-18(10-8-17)24-11-13-25(14-12-24)19-6-4-5-16(22)15-19/h4-10,15H,11-14H2,1-3H3,(H,23,26)
InChIKeyPIJUYJAWFNIVLY-UHFFFAOYSA-N
XLogP5.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.01
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-(3-chlorophenyl)piperazin-1-yl]phenyl]propanamide
CID 112984512
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate
CID 112984580
tert-butyl N-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]carbamate
CID 167742005
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid
CID 174687269
tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine
CID 161481622
tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9272112
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
N-(4-acetamidophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 2685330
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 44901895

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate (CID 112984524) is tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate?
The InChIKey is PIJUYJAWFNIVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-21(2,3)27-20(26)23-17-7-9-18(10-8-17)24-11-13-25(14-12-24)19-6-4-5-16(22)15-19/h4-10,15H,11-14H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate?
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate has a molecular weight of 387.91 g/mol, XLogP of 5.01, 3 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-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 112984524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).