tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate

C24H31N3O5 — CID 108920539

IUPACtert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)CCOc2ccccc2)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)25-15-13-21(28)26-17-18-9-11-19(12-10-18)27-22(29)14-16-31-20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyJADFVHHTPVFOBY-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.63
Rot. Bonds10

About tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate (PubChem CID 108920539) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
PubChem CID108920539
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)CCOc2ccccc2)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)25-15-13-21(28)26-17-18-9-11-19(12-10-18)27-22(29)14-16-31-20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyJADFVHHTPVFOBY-UHFFFAOYSA-N
XLogP3.63
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[3-oxo-3-[[4-[[2-(4-propylphenoxy)acetyl]amino]phenyl]methylamino]propyl]carbamate
CID 108920495
tert-butyl N-[3-[4-[(naphthalene-1-carbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108920522
tert-butyl N-[3-[4-[[[2-(2-ethylphenoxy)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920594
tert-butyl N-[3-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920470
tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920661
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
tert-butyl N-[3-[[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920493
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate (CID 108920539) is tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)CCOc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate?
The InChIKey is JADFVHHTPVFOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)25-15-13-21(28)26-17-18-9-11-19(12-10-18)27-22(29)14-16-31-20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate is sourced from PubChem (CID 108920539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).