tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate

C24H28FN3O4 — CID 108920707

IUPACtert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CNC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C24H28FN3O4/c1-24(2,3)32-23(31)26-14-13-22(30)28-20-10-7-18(8-11-20)16-27-21(29)12-9-17-5-4-6-19(25)15-17/h4-12,15H,13-14,16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/b12-9+
InChIKeyVRUCHYQHDSWROQ-FMIVXFBMSA-N
MW441.50 g/mol
LogP4.01
Rot. Bonds8

About tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108920707) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108920707
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nametert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CNC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C24H28FN3O4/c1-24(2,3)32-23(31)26-14-13-22(30)28-20-10-7-18(8-11-20)16-27-21(29)12-9-17-5-4-6-19(25)15-17/h4-12,15H,13-14,16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/b12-9+
InChIKeyVRUCHYQHDSWROQ-FMIVXFBMSA-N
XLogP4.01
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920713
tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917054
tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921493
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
(E)-3-(3-fluorophenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933927
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9033840
tert-butyl N-[3-[4-[(naphthalene-1-carbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108920522
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920616
tert-butyl N-[2-[4-[3-(3-fluorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917037

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108920707) is tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CNC(=O)/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is VRUCHYQHDSWROQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-24(2,3)32-23(31)26-14-13-22(30)28-20-10-7-18(8-11-20)16-27-21(29)12-9-17-5-4-6-19(25)15-17/h4-12,15H,13-14,16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/b12-9+.
What are the key properties of tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 441.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).