tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate

C20H24FN3O3 — CID 77456384

IUPACtert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)cc1Nc1ccccc1
InChIInChI=1S/C20H24FN3O3/c1-13(22-19(26)27-20(2,3)4)18(25)24-16-11-10-14(21)12-17(16)23-15-8-6-5-7-9-15/h5-13,23H,1-4H3,(H,22,26)(H,24,25)
InChIKeySIOZLGSYHPZBBR-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 77456384) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
PubChem CID77456384
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Nametert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)cc1Nc1ccccc1
InChIInChI=1S/C20H24FN3O3/c1-13(22-19(26)27-20(2,3)4)18(25)24-16-11-10-14(21)12-17(16)23-15-8-6-5-7-9-15/h5-13,23H,1-4H3,(H,22,26)(H,24,25)
InChIKeySIOZLGSYHPZBBR-UHFFFAOYSA-N
XLogP4.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate
CID 67432278
tert-butyl N-[1-[5-fluoro-2-[(5-fluoro-3-pyridinyl)amino]anilino]-1-oxopropan-2-yl]carbamate
CID 67433468
[1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid
CID 67431852
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 77456075
[(2S)-1-[4-fluoro-2-(pyrimidin-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid
CID 141346028
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11592592
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
N-(2,4-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
CID 51158539
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate
CID 70920806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate (CID 77456384) is tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)cc1Nc1ccccc1.
What is the InChIKey of tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is SIOZLGSYHPZBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-13(22-19(26)27-20(2,3)4)18(25)24-16-11-10-14(21)12-17(16)23-15-8-6-5-7-9-15/h5-13,23H,1-4H3,(H,22,26)(H,24,25).
What are the key properties of tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 373.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 77456384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).