tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate

C21H24FN3O4 — CID 108920191

IUPACtert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O4/c1-21(2,3)29-20(28)23-13-12-18(26)24-16-6-4-5-7-17(16)25-19(27)14-8-10-15(22)11-9-14/h4-11H,12-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyJRBHWOLYNVTOJH-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate (PubChem CID 108920191) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
PubChem CID108920191
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O4/c1-21(2,3)29-20(28)23-13-12-18(26)24-16-6-4-5-7-17(16)25-19(27)14-8-10-15(22)11-9-14/h4-11H,12-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyJRBHWOLYNVTOJH-UHFFFAOYSA-N
XLogP3.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192
tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920228
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
tert-butyl N-[2-[2-[(4-ethoxybenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917328
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
N-[2-(4-aminobutanoylamino)phenyl]-4-fluorobenzamide
CID 39192988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate (CID 108920191) is tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate?
The InChIKey is JRBHWOLYNVTOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-21(2,3)29-20(28)23-13-12-18(26)24-16-6-4-5-7-17(16)25-19(27)14-8-10-15(22)11-9-14/h4-11H,12-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate has a molecular weight of 401.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).