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

C23H30ClN3O — CID 44560270

IUPACN-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C23H30ClN3O/c1-17-7-5-6-8-20(17)21(18-9-11-19(24)12-10-18)26-13-15-27(16-14-26)22(28)25-23(2,3)4/h5-12,21H,13-16H2,1-4H3,(H,25,28)
InChIKeyXMHRIFZRYCUJAT-UHFFFAOYSA-N
MW399.97 g/mol
LogP4.86
Rot. Bonds3

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

N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 44560270) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide
PubChem CID44560270
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC NameN-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C23H30ClN3O/c1-17-7-5-6-8-20(17)21(18-9-11-19(24)12-10-18)26-13-15-27(16-14-26)22(28)25-23(2,3)4/h5-12,21H,13-16H2,1-4H3,(H,25,28)
InChIKeyXMHRIFZRYCUJAT-UHFFFAOYSA-N
XLogP4.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Norchlorcyclizine
CID 9340
Cumyluron
CID 11709249
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
1-(1-Benzyl-piperidin-4-yl)-4-(4-chloro-phenyl)-5-methyl-1,3-dihydro-imidazol-2-one
CID 10643588
1-[1-(3-Chloro-benzyl)-piperidin-4-yl]-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10667579
N-(4-chlorophenethyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42643589
N-(2,4-dichlorobenzyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42647178
4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44176908
N-Cyclohexyl-4-[(2,4-dichlorophenyl)(p-tolyl)methyl]piperazine-1-carboxamide
CID 44177373
N-cyclohexyl-4-[(S)-(2,4-dichlorophenyl)-(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 56930624

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide (CID 44560270) is N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide is Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is XMHRIFZRYCUJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-17-7-5-6-8-20(17)21(18-9-11-19(24)12-10-18)26-13-15-27(16-14-26)22(28)25-23(2,3)4/h5-12,21H,13-16H2,1-4H3,(H,25,28).
What are the key properties of N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide?
N-tert-butyl-4-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 399.97 g/mol, XLogP of 4.86, 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-[(4-chlorophenyl)-(2-methylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 44560270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).