N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide

C21H21Cl2N3O — CID 10157922

IUPACN-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide
SMILESCn1c(C(=O)NC(C)(C)C)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2N3O/c1-21(2,3)25-20(27)19-24-17(13-5-9-15(22)10-6-13)18(26(19)4)14-7-11-16(23)12-8-14/h5-12H,1-4H3,(H,25,27)
InChIKeyKSOFDKXGGLAUJF-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.59
Rot. Bonds3

About N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide

N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide (PubChem CID 10157922) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide
PubChem CID10157922
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC NameN-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide
SMILESCn1c(C(=O)NC(C)(C)C)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2N3O/c1-21(2,3)25-20(27)19-24-17(13-5-9-15(22)10-6-13)18(26(19)4)14-7-11-16(23)12-8-14/h5-12H,1-4H3,(H,25,27)
InChIKeyKSOFDKXGGLAUJF-UHFFFAOYSA-N
XLogP5.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide (CID 10157922) is N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide is Cn1c(C(=O)NC(C)(C)C)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is KSOFDKXGGLAUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-21(2,3)25-20(27)19-24-17(13-5-9-15(22)10-6-13)18(26(19)4)14-7-11-16(23)12-8-14/h5-12H,1-4H3,(H,25,27).
What are the key properties of N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide?
N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 402.33 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4,5-bis(4-chlorophenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 10157922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).