methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate

C18H25N3O4 — CID 12521607

IUPACmethyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OCC(O)CNC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)20-9-13(22)11-25-14-7-5-12(6-8-14)16-19-10-15(21-16)17(23)24-4/h5-8,10,13,20,22H,9,11H2,1-4H3,(H,19,21)
InChIKeyDFFSYKFHFWXMDV-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.99
Rot. Bonds7

About methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate

methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate (PubChem CID 12521607) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate
PubChem CID12521607
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namemethyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OCC(O)CNC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)20-9-13(22)11-25-14-7-5-12(6-8-14)16-19-10-15(21-16)17(23)24-4/h5-8,10,13,20,22H,9,11H2,1-4H3,(H,19,21)
InChIKeyDFFSYKFHFWXMDV-UHFFFAOYSA-N
XLogP1.99
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate (CID 12521607) is methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2ccc(OCC(O)CNC(C)(C)C)cc2)[nH]1.
What is the InChIKey of methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is DFFSYKFHFWXMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2,3)20-9-13(22)11-25-14-7-5-12(6-8-14)16-19-10-15(21-16)17(23)24-4/h5-8,10,13,20,22H,9,11H2,1-4H3,(H,19,21).
What are the key properties of methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate?
methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 12521607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).