tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate

C25H26N4O5 — CID 68972964

IUPACtert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(NC(=O)C3=COC(Cc4ccccc4)O3)c2)cnc1N
InChIInChI=1S/C25H26N4O5/c1-25(2,3)34-24(31)29-19(14-27-23(29)26)17-10-7-11-18(13-17)28-22(30)20-15-32-21(33-20)12-16-8-5-4-6-9-16/h4-11,13-15,21H,12H2,1-3H3,(H2,26,27)(H,28,30)
InChIKeyTYAXSGFDVYUXQS-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate

tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate (PubChem CID 68972964) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate
PubChem CID68972964
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Nametert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(NC(=O)C3=COC(Cc4ccccc4)O3)c2)cnc1N
InChIInChI=1S/C25H26N4O5/c1-25(2,3)34-24(31)29-19(14-27-23(29)26)17-10-7-11-18(13-17)28-22(30)20-15-32-21(33-20)12-16-8-5-4-6-9-16/h4-11,13-15,21H,12H2,1-3H3,(H2,26,27)(H,28,30)
InChIKeyTYAXSGFDVYUXQS-UHFFFAOYSA-N
XLogP4.31
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate (CID 68972964) is tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cccc(NC(=O)C3=COC(Cc4ccccc4)O3)c2)cnc1N.
What is the InChIKey of tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate?
The InChIKey is TYAXSGFDVYUXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-25(2,3)34-24(31)29-19(14-27-23(29)26)17-10-7-11-18(13-17)28-22(30)20-15-32-21(33-20)12-16-8-5-4-6-9-16/h4-11,13-15,21H,12H2,1-3H3,(H2,26,27)(H,28,30).
What are the key properties of tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate?
tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-5-[3-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]phenyl]imidazole-1-carboxylate is sourced from PubChem (CID 68972964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).