tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

C25H33N3O5 — CID 108920439

IUPACtert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(OCC(=O)Nc2ccc(CNC(=O)CCNC(=O)OC(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C25H33N3O5/c1-17-6-11-21(18(2)14-17)32-16-23(30)28-20-9-7-19(8-10-20)15-27-22(29)12-13-26-24(31)33-25(3,4)5/h6-11,14H,12-13,15-16H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyYFYBRVQDKNKMCX-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.85
Rot. Bonds9

About tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108920439) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108920439
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(OCC(=O)Nc2ccc(CNC(=O)CCNC(=O)OC(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C25H33N3O5/c1-17-6-11-21(18(2)14-17)32-16-23(30)28-20-9-7-19(8-10-20)15-27-22(29)12-13-26-24(31)33-25(3,4)5/h6-11,14H,12-13,15-16H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyYFYBRVQDKNKMCX-UHFFFAOYSA-N
XLogP3.85
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917549
tert-butyl N-[3-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920485
tert-butyl N-[3-[[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920493
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-[[[2-(2-ethylphenoxy)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920594
tert-butyl N-[3-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920615
tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920582
tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921263
tert-butyl N-[3-[[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921269
tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920873
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108920439) is tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is Cc1ccc(OCC(=O)Nc2ccc(CNC(=O)CCNC(=O)OC(C)(C)C)cc2)c(C)c1.
What is the InChIKey of tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is YFYBRVQDKNKMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-17-6-11-21(18(2)14-17)32-16-23(30)28-20-9-7-19(8-10-20)15-27-22(29)12-13-26-24(31)33-25(3,4)5/h6-11,14H,12-13,15-16H2,1-5H3,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).