tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C25H31N3O6 — CID 174441761

About tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174441761) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
• PubChem CID: 174441761
• Molecular Formula: C25H31N3O6
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.22
• IUPAC Name: tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
• SMILES: CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCN(C(=O)OC(C)(C)C)c1ncc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C16H21N3O2.C9H10O4/c1-5-19(15(20)21-16(2,3)4)14-17-11-13(18-14)12-9-7-6-8-10-12;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h6-11H,5H2,1-4H3,(H,17,18);2-4H,5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: VIEUROXLYJOJOB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 132.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The IUPAC name of tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174441761) is tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

What is the SMILES notation for tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The canonical SMILES for tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCN(C(=O)OC(C)(C)C)c1ncc(-c2ccccc2)[nH]1.

What is the InChIKey of tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The InChIKey is VIEUROXLYJOJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.C9H10O4/c1-5-19(15(20)21-16(2,3)4)14-17-11-13(18-14)12-9-7-6-8-10-12;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h6-11H,5H2,1-4H3,(H,17,18);2-4H,5H2,1H3,(H,10,11)(H,12,13).

What are the key properties of tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-(5-phenyl-1H-imidazol-2-yl)carbamate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174441761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).