N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate

C22H28BrN3O3 — CID 160949316

IUPACN-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(Nc1ccc(Br)cc1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C17H18BrN3O.C5H10O2/c18-14-3-5-15(6-4-14)20-17(22)13-1-7-16(8-2-13)21-11-9-19-10-12-21;1-5(2,3)7-4-6/h1-8,19H,9-12H2,(H,20,22);4H,1-3H3
InChIKeySVNSTDVQBGJGDX-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.07
Rot. Bonds4

About N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate

N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate (PubChem CID 160949316) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate
PubChem CID160949316
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC NameN-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(Nc1ccc(Br)cc1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C17H18BrN3O.C5H10O2/c18-14-3-5-15(6-4-14)20-17(22)13-1-7-16(8-2-13)21-11-9-19-10-12-21;1-5(2,3)7-4-6/h1-8,19H,9-12H2,(H,20,22);4H,1-3H3
InChIKeySVNSTDVQBGJGDX-UHFFFAOYSA-N
XLogP4.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(4-benzoylphenyl)-4-piperazin-1-ylbenzamide
CID 174547037
4-pent-1-enyl-N-(4-piperazin-1-ylphenyl)benzamide
CID 72581664
tert-butyl formate;4-piperazin-1-ylbenzaldehyde
CID 175192422
N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]-4-piperazin-1-ylbenzamide
CID 67112495
4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide
CID 167838985
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 7106083
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
CID 174928802
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
CID 174927711
tert-butyl formate;N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 174768397

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate?
The IUPAC name of N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate (CID 160949316) is N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate.
What is the SMILES notation for N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate?
The canonical SMILES for N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate is CC(C)(C)OC=O.O=C(Nc1ccc(Br)cc1)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate?
The InChIKey is SVNSTDVQBGJGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O.C5H10O2/c18-14-3-5-15(6-4-14)20-17(22)13-1-7-16(8-2-13)21-11-9-19-10-12-21;1-5(2,3)7-4-6/h1-8,19H,9-12H2,(H,20,22);4H,1-3H3.
What are the key properties of N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate?
N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate has a molecular weight of 462.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate is sourced from PubChem (CID 160949316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).