4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide

C21H25BrClN3O — CID 44573967

IUPAC4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C21H25BrClN3O/c1-15(2)24-21(27)26-13-11-25(12-14-26)20(16-7-9-17(22)10-8-16)18-5-3-4-6-19(18)23/h3-10,15,20H,11-14H2,1-2H3,(H,24,27)
InChIKeyJPCKKOFQIAJKMZ-UHFFFAOYSA-N
MW450.81 g/mol
LogP4.93
Rot. Bonds4

About 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 44573967) has the molecular formula C21H25BrClN3O and a molecular weight of 450.81 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID44573967
Molecular FormulaC21H25BrClN3O
Molecular Weight450.81 g/mol
Exact Mass449.09
IUPAC Name4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C21H25BrClN3O/c1-15(2)24-21(27)26-13-11-25(12-14-26)20(16-7-9-17(22)10-8-16)18-5-3-4-6-19(18)23/h3-10,15,20H,11-14H2,1-2H3,(H,24,27)
InChIKeyJPCKKOFQIAJKMZ-UHFFFAOYSA-N
XLogP4.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.81
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44176908
1-[(4-Bromophenyl)(4-chlorophenyl)methyl]piperazine
CID 5171490
N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11620221
N-Butyl-4-[(2,4-dichlorophenyl)(phenyl)methyl]piperazine-1-carboxamide
CID 44177148
N-Cyclohexyl-4-[(2,4-dichlorophenyl)(phenyl)methyl]-piperazine-1-carboxamide
CID 44177149
N-cyclohexyl-4-((2,5-dichlorophenyl)(phenyl)methyl)piperazine-1-carboxamide
CID 44177475
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 44573967) is 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1.
What is the InChIKey of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is JPCKKOFQIAJKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O/c1-15(2)24-21(27)26-13-11-25(12-14-26)20(16-7-9-17(22)10-8-16)18-5-3-4-6-19(18)23/h3-10,15,20H,11-14H2,1-2H3,(H,24,27).
What are the key properties of 4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 450.81 g/mol, XLogP of 4.93, 4 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-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 44573967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).