tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate

C26H35N3O7 — CID 108917111

IUPACtert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
SMILESCCOc1cc(C(=O)Nc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H35N3O7/c1-7-33-20-13-17(14-21(34-8-2)23(20)35-9-3)24(31)29-19-12-10-11-18(15-19)28-22(30)16-27-25(32)36-26(4,5)6/h10-15H,7-9,16H2,1-6H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyOTWSLTFBVCEOAO-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.60
Rot. Bonds11

About tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate (PubChem CID 108917111) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
PubChem CID108917111
Molecular FormulaC26H35N3O7
Molecular Weight501.58 g/mol
Exact Mass501.25
IUPAC Nametert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
SMILESCCOc1cc(C(=O)Nc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H35N3O7/c1-7-33-20-13-17(14-21(34-8-2)23(20)35-9-3)24(31)29-19-12-10-11-18(15-19)28-22(30)16-27-25(32)36-26(4,5)6/h10-15H,7-9,16H2,1-6H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyOTWSLTFBVCEOAO-UHFFFAOYSA-N
XLogP4.60
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate
CID 108920014
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917139
3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
tert-butyl N-[2-oxo-2-[4-[(3,4,5-trimethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108916894
N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide
CID 108922676
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917164
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate (CID 108917111) is tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate is CCOc1cc(C(=O)Nc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)cc(OCC)c1OCC.
What is the InChIKey of tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate?
The InChIKey is OTWSLTFBVCEOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O7/c1-7-33-20-13-17(14-21(34-8-2)23(20)35-9-3)24(31)29-19-12-10-11-18(15-19)28-22(30)16-27-25(32)36-26(4,5)6/h10-15H,7-9,16H2,1-6H3,(H,27,32)(H,28,30)(H,29,31).
What are the key properties of tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate has a molecular weight of 501.58 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate is sourced from PubChem (CID 108917111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).