3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate

C19H27N3O4 — CID 70255722

IUPAC3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)C(CCN)=N1
InChIInChI=1S/C19H27N3O4/c1-18(2,3)26-17(24)22-13-19(16(23)25-4,21-15(22)10-11-20)12-14-8-6-5-7-9-14/h5-9H,10-13,20H2,1-4H3
InChIKeyOJAAFQUVJONHSM-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.14
Rot. Bonds5

About 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate

3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate (PubChem CID 70255722) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate
PubChem CID70255722
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)C(CCN)=N1
InChIInChI=1S/C19H27N3O4/c1-18(2,3)26-17(24)22-13-19(16(23)25-4,21-15(22)10-11-20)12-14-8-6-5-7-9-14/h5-9H,10-13,20H2,1-4H3
InChIKeyOJAAFQUVJONHSM-UHFFFAOYSA-N
XLogP2.14
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
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1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate (CID 70255722) is 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate is COC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)C(CCN)=N1.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate?
The InChIKey is OJAAFQUVJONHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-18(2,3)26-17(24)22-13-19(16(23)25-4,21-15(22)10-11-20)12-14-8-6-5-7-9-14/h5-9H,10-13,20H2,1-4H3.
What are the key properties of 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate is sourced from PubChem (CID 70255722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).