N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide

C22H26Cl3N3O — CID 44560203

IUPACN-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H26Cl3N3O/c1-22(2,3)26-21(29)28-13-11-27(12-14-28)20(15-7-9-16(23)10-8-15)17-5-4-6-18(24)19(17)25/h4-10,20H,11-14H2,1-3H3,(H,26,29)
InChIKeyNXPWZFZLLPAIPA-UHFFFAOYSA-N
MW454.83 g/mol
LogP5.86
Rot. Bonds3

About N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide

N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 44560203) has the molecular formula C22H26Cl3N3O and a molecular weight of 454.83 g/mol. Its IUPAC name is N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide
PubChem CID44560203
Molecular FormulaC22H26Cl3N3O
Molecular Weight454.83 g/mol
Exact Mass453.11
IUPAC NameN-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H26Cl3N3O/c1-22(2,3)26-21(29)28-13-11-27(12-14-28)20(15-7-9-16(23)10-8-15)17-5-4-6-18(24)19(17)25/h4-10,20H,11-14H2,1-3H3,(H,26,29)
InChIKeyNXPWZFZLLPAIPA-UHFFFAOYSA-N
XLogP5.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
Gsk2850163
CID 73291790
N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethyl-amino]-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 44590720
N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11512086
N-benzhydryl-4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11526129
N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11620221
N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11663287
3-(1-(3-Chlorobenzyl)-piperidin-4-yl)-5-phenyl-5-cyclohexyl-imidazolidin-2-one
CID 16124705
3-(1-(4-Chlorobenzyl)-piperidin-4-yl)-5,5-diphenyl-imidazolidin-2-one
CID 16125568

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide (CID 44560203) is N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is NXPWZFZLLPAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3N3O/c1-22(2,3)26-21(29)28-13-11-27(12-14-28)20(15-7-9-16(23)10-8-15)17-5-4-6-18(24)19(17)25/h4-10,20H,11-14H2,1-3H3,(H,26,29).
What are the key properties of N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide?
N-tert-butyl-4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 454.83 g/mol, XLogP of 5.86, 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)-(2,3-dichlorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 44560203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).