tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

C23H25ClN4O3 — CID 23634074

IUPACtert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2ccccc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C23H25ClN4O3/c1-23(2,3)31-21(30)18-19(25-20(29)16-13-9-10-14-17(16)24)26-22(27(4)5)28(18)15-11-7-6-8-12-15/h6-14H,1-5H3,(H,25,29)
InChIKeyGGTPUWSWKGMJAT-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (PubChem CID 23634074) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
PubChem CID23634074
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Nametert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2ccccc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C23H25ClN4O3/c1-23(2,3)31-21(30)18-19(25-20(29)16-13-9-10-14-17(16)24)26-22(27(4)5)28(18)15-11-7-6-8-12-15/h6-14H,1-5H3,(H,25,29)
InChIKeyGGTPUWSWKGMJAT-UHFFFAOYSA-N
XLogP4.80
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate 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 tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (CID 23634074) is tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is CN(C)c1nc(NC(=O)c2ccccc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccccc1.
What is the InChIKey of tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The InChIKey is GGTPUWSWKGMJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-23(2,3)31-21(30)18-19(25-20(29)16-13-9-10-14-17(16)24)26-22(27(4)5)28(18)15-11-7-6-8-12-15/h6-14H,1-5H3,(H,25,29).
What are the key properties of tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate has a molecular weight of 440.93 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 23634074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).