N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide

C22H27Cl2N3O — CID 44560241

IUPACN-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C22H27Cl2N3O/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)
InChIKeyMORHMPJDRCOPKR-UHFFFAOYSA-N
MW420.38 g/mol
LogP5.21
Rot. Bonds3

About N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide

N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 44560241) has the molecular formula C22H27Cl2N3O and a molecular weight of 420.38 g/mol. Its IUPAC name is N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide
PubChem CID44560241
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC NameN-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C22H27Cl2N3O/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)
InChIKeyMORHMPJDRCOPKR-UHFFFAOYSA-N
XLogP5.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide (CID 44560241) is N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1.
What is the InChIKey of N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is MORHMPJDRCOPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O/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 N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide?
N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 420.38 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 44560241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).