tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate

C24H32FN3O4 — CID 70870441

IUPACtert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
SMILESCCN(CCN(C(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H32FN3O4/c1-6-27(21-14-12-20(25)13-15-21)16-17-28(23(30)32-24(2,3)4)26(5)22(29)31-18-19-10-8-7-9-11-19/h7-15H,6,16-18H2,1-5H3
InChIKeyAAQRDSIYQUJQTI-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.07
Rot. Bonds7

About tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate

tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate (PubChem CID 70870441) has the molecular formula C24H32FN3O4 and a molecular weight of 445.54 g/mol. Its IUPAC name is tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
PubChem CID70870441
Molecular FormulaC24H32FN3O4
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC Nametert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
SMILESCCN(CCN(C(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H32FN3O4/c1-6-27(21-14-12-20(25)13-15-21)16-17-28(23(30)32-24(2,3)4)26(5)22(29)31-18-19-10-8-7-9-11-19/h7-15H,6,16-18H2,1-5H3
InChIKeyAAQRDSIYQUJQTI-UHFFFAOYSA-N
XLogP5.07
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
CID 70848453
benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate
CID 11794942
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl N-anilino-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 15499636
benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate
CID 140557746
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-ethyl-N-propylcarbamate
CID 126656974
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 151392650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate?
The IUPAC name of tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate (CID 70870441) is tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate is CCN(CCN(C(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate?
The InChIKey is AAQRDSIYQUJQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4/c1-6-27(21-14-12-20(25)13-15-21)16-17-28(23(30)32-24(2,3)4)26(5)22(29)31-18-19-10-8-7-9-11-19/h7-15H,6,16-18H2,1-5H3.
What are the key properties of tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate?
tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate has a molecular weight of 445.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate is sourced from PubChem (CID 70870441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).