tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate

C16H24FN3O3 — CID 51134937

IUPACtert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)NCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-15(22)20(4)10-9-18-14(21)19-11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H2,18,19,21)
InChIKeyGWRPJIOCNZXGTA-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.49
Rot. Bonds5

About tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate (PubChem CID 51134937) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate
PubChem CID51134937
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Nametert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)NCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-15(22)20(4)10-9-18-14(21)19-11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H2,18,19,21)
InChIKeyGWRPJIOCNZXGTA-UHFFFAOYSA-N
XLogP2.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55932685
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111877935
tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111903415
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111751057
tert-butyl N-[2-[(3-fluoro-5-hydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 104878956
1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
CID 118929260
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
tert-butyl N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111843669
1-[2-(dimethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate (CID 51134937) is tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate is CN(CCNC(=O)NCc1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate?
The InChIKey is GWRPJIOCNZXGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-16(2,3)23-15(22)20(4)10-9-18-14(21)19-11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H2,18,19,21).
What are the key properties of tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate has a molecular weight of 325.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 51134937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).