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

C25H33N3O5 — CID 108920877

IUPACtert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1cccc(OCC(=O)Nc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C25H33N3O5/c1-17-9-8-12-21(18(17)2)32-16-23(30)28-20-11-7-6-10-19(20)15-27-22(29)13-14-26-24(31)33-25(3,4)5/h6-12H,13-16H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyAUKUXULLUYJGFM-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.85
Rot. Bonds9

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

tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108920877) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108920877
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1cccc(OCC(=O)Nc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C25H33N3O5/c1-17-9-8-12-21(18(17)2)32-16-23(30)28-20-11-7-6-10-19(20)15-27-22(29)13-14-26-24(31)33-25(3,4)5/h6-12H,13-16H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyAUKUXULLUYJGFM-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

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Related Compounds

tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920873
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[2-oxo-2-[[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918008
2-(2,3-dimethylphenoxy)-N-naphthalen-1-ylacetamide
CID 720683
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-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917947
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770
tert-butyl N-[2-[2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917997

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108920877) is tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is Cc1cccc(OCC(=O)Nc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is AUKUXULLUYJGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-17-9-8-12-21(18(17)2)32-16-23(30)28-20-11-7-6-10-19(20)15-27-22(29)13-14-26-24(31)33-25(3,4)5/h6-12H,13-16H2,1-5H3,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-[[2-(2,3-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-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).