tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate

C19H26FN3O3 — CID 163390536

IUPACtert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate
SMILESCn1ccnc1CCOCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C19H26FN3O3/c1-19(2,3)26-18(24)22-12-15-6-5-14(11-16(15)20)13-25-10-7-17-21-8-9-23(17)4/h5-6,8-9,11H,7,10,12-13H2,1-4H3,(H,22,24)
InChIKeyKUTLFSVMDJBSNG-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.34
Rot. Bonds7

About tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate (PubChem CID 163390536) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate
PubChem CID163390536
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Nametert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate
SMILESCn1ccnc1CCOCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C19H26FN3O3/c1-19(2,3)26-18(24)22-12-15-6-5-14(11-16(15)20)13-25-10-7-17-21-8-9-23(17)4/h5-6,8-9,11H,7,10,12-13H2,1-4H3,(H,22,24)
InChIKeyKUTLFSVMDJBSNG-UHFFFAOYSA-N
XLogP3.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
CID 142209831
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
CID 163390226
tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate
CID 107240649
tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate
CID 106507761
2-(2-fluorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 110476005
tert-butyl N-[4-[2-(1-methylimidazol-2-yl)ethylamino]cyclohexyl]carbamate
CID 103715474
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate
CID 121264958
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate (CID 163390536) is tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate is Cn1ccnc1CCOCc1ccc(CNC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate?
The InChIKey is KUTLFSVMDJBSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-19(2,3)26-18(24)22-12-15-6-5-14(11-16(15)20)13-25-10-7-17-21-8-9-23(17)4/h5-6,8-9,11H,7,10,12-13H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate has a molecular weight of 363.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 163390536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).