tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H28N4O5 — CID 175863122

IUPACtert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[nH]2)cc1N
InChIInChI=1S/C20H28N4O5/c1-19(2,3)28-17(25)24(18(26)29-20(4,5)6)16-22-11-14(23-16)12-8-9-15(27-7)13(21)10-12/h8-11H,21H2,1-7H3,(H,22,23)
InChIKeyIPOIYADBUAJWRG-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 175863122) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID175863122
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Nametert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[nH]2)cc1N
InChIInChI=1S/C20H28N4O5/c1-19(2,3)28-17(25)24(18(26)29-20(4,5)6)16-22-11-14(23-16)12-8-9-15(27-7)13(21)10-12/h8-11H,21H2,1-7H3,(H,22,23)
InChIKeyIPOIYADBUAJWRG-UHFFFAOYSA-N
XLogP4.34
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 175863122) is tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[nH]2)cc1N.
What is the InChIKey of tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IPOIYADBUAJWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-19(2,3)28-17(25)24(18(26)29-20(4,5)6)16-22-11-14(23-16)12-8-9-15(27-7)13(21)10-12/h8-11H,21H2,1-7H3,(H,22,23).
What are the key properties of tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 404.47 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 175863122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).