tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate

C18H25N3O3 — CID 67103342

IUPACtert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate
SMILESCC(c1ncc[nH]1)N(Cc1ccc(CO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O3/c1-13(16-19-9-10-20-16)21(17(23)24-18(2,3)4)11-14-5-7-15(12-22)8-6-14/h5-10,13,22H,11-12H2,1-4H3,(H,19,20)
InChIKeyPHNNSARPFRUNCU-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate

tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate (PubChem CID 67103342) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate
PubChem CID67103342
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate
SMILESCC(c1ncc[nH]1)N(Cc1ccc(CO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O3/c1-13(16-19-9-10-20-16)21(17(23)24-18(2,3)4)11-14-5-7-15(12-22)8-6-14/h5-10,13,22H,11-12H2,1-4H3,(H,19,20)
InChIKeyPHNNSARPFRUNCU-UHFFFAOYSA-N
XLogP3.40
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate (CID 67103342) is tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate is CC(c1ncc[nH]1)N(Cc1ccc(CO)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate?
The InChIKey is PHNNSARPFRUNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13(16-19-9-10-20-16)21(17(23)24-18(2,3)4)11-14-5-7-15(12-22)8-6-14/h5-10,13,22H,11-12H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate?
tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate has a molecular weight of 331.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 67103342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).