tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

C26H35N3O6 — CID 108918491

IUPACtert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCCOc1ccc(CCC(=O)NCc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C26H35N3O6/c1-6-34-21-12-10-18(15-22(21)33-5)11-13-23(30)27-16-19-8-7-9-20(14-19)29-24(31)17-28-25(32)35-26(2,3)4/h7-10,12,14-15H,6,11,13,16-17H2,1-5H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyPSNDJQKRMALARG-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.81
Rot. Bonds11

About tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108918491) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108918491
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Nametert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCCOc1ccc(CCC(=O)NCc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C26H35N3O6/c1-6-34-21-12-10-18(15-22(21)33-5)11-13-23(30)27-16-19-8-7-9-20(14-19)29-24(31)17-28-25(32)35-26(2,3)4/h7-10,12,14-15H,6,11,13,16-17H2,1-5H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyPSNDJQKRMALARG-UHFFFAOYSA-N
XLogP3.81
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921357
tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920582
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917788
tert-butyl N-[2-[3-[[(2,6-dimethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918311
tert-butyl N-[2-[3-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918569
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[2-oxo-2-[3-[[[2-(2,3,6-trimethylphenoxy)acetyl]amino]methyl]anilino]ethyl]carbamate
CID 108918405
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932067
3-(3,4-dimethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 38019787
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (CID 108918491) is tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is CCOc1ccc(CCC(=O)NCc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)cc1OC.
What is the InChIKey of tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is PSNDJQKRMALARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-6-34-21-12-10-18(15-22(21)33-5)11-13-23(30)27-16-19-8-7-9-20(14-19)29-24(31)17-28-25(32)35-26(2,3)4/h7-10,12,14-15H,6,11,13,16-17H2,1-5H3,(H,27,30)(H,28,32)(H,29,31).
What are the key properties of tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).