4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide

C22H27BrClN3O — CID 44567399

IUPAC4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C22H27BrClN3O/c1-22(2,3)25-21(28)27-14-12-26(13-15-27)20(16-8-10-17(23)11-9-16)18-6-4-5-7-19(18)24/h4-11,20H,12-15H2,1-3H3,(H,25,28)
InChIKeyQGDJXRXKUHTDSO-UHFFFAOYSA-N
MW464.84 g/mol
LogP5.32
Rot. Bonds3

About 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide

4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide (PubChem CID 44567399) has the molecular formula C22H27BrClN3O and a molecular weight of 464.84 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide
PubChem CID44567399
Molecular FormulaC22H27BrClN3O
Molecular Weight464.84 g/mol
Exact Mass463.10
IUPAC Name4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C22H27BrClN3O/c1-22(2,3)25-21(28)27-14-12-26(13-15-27)20(16-8-10-17(23)11-9-16)18-6-4-5-7-19(18)24/h4-11,20H,12-15H2,1-3H3,(H,25,28)
InChIKeyQGDJXRXKUHTDSO-UHFFFAOYSA-N
XLogP5.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.84
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Bromophenyl)(4-chlorophenyl)methyl]piperazine
CID 5171490
N-Butyl-4-[(2,4-dichlorophenyl)(phenyl)methyl]piperazine-1-carboxamide
CID 44177148
4-[(4-bromo-2-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177476
N-cyclohexyl-4-[(2,6-dichlorophenyl)(phenyl)methyl]piperazine-1-carboxamide
CID 44177477
4-[(2-chloro-4-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177478
4-((4-Bromophenyl)(2-chlorophenyl)methyl)-Ncyclohexylpiperazine-1-carboxamide
CID 25113749
4-((2-Chlorophenyl)(4-chlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44560218
4-((2-Chlorophenyl)(4-chlorophenyl)methyl)-N-cycloheptylpiperazine-1-carboxamide
CID 44560219
N-tert-Butyl-4-((2-chlorophenyl)(4-chlorophenyl)-methyl)piperazine-1-carboxamide
CID 44560241
N-tert-Butyl-4-((4-chlorophenyl)(o-tolyl)methyl)piperazine-1-carboxamide
CID 44560270
4-((4-Bromophenyl)(2-chlorophenyl)methyl)-N-cycloheptylpiperazine-1-carboxamide
CID 44567397
4-((4-Bromophenyl)(2-chlorophenyl)methyl)-N-(cyclohexylmethyl)piperazine-1-carboxamide
CID 44567398

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide (CID 44567399) is 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1.
What is the InChIKey of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide?
The InChIKey is QGDJXRXKUHTDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClN3O/c1-22(2,3)25-21(28)27-14-12-26(13-15-27)20(16-8-10-17(23)11-9-16)18-6-4-5-7-19(18)24/h4-11,20H,12-15H2,1-3H3,(H,25,28).
What are the key properties of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide?
4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide has a molecular weight of 464.84 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-tert-butylpiperazine-1-carboxamide is sourced from PubChem (CID 44567399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).