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

C27H37N3O7 — CID 108920014

IUPACtert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate
SMILESCCOc1cc(C(=O)Nc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)cc(OCC)c1OCC
InChIInChI=1S/C27H37N3O7/c1-7-34-21-15-18(16-22(35-8-2)24(21)36-9-3)25(32)30-20-12-10-11-19(17-20)29-23(31)13-14-28-26(33)37-27(4,5)6/h10-12,15-17H,7-9,13-14H2,1-6H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeySHFRMMIBIKUMDG-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.99
Rot. Bonds12

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

tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate (PubChem CID 108920014) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate
PubChem CID108920014
Molecular FormulaC27H37N3O7
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC Nametert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate
SMILESCCOc1cc(C(=O)Nc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)cc(OCC)c1OCC
InChIInChI=1S/C27H37N3O7/c1-7-34-21-15-18(16-22(35-8-2)24(21)36-9-3)25(32)30-20-12-10-11-19(17-20)29-23(31)13-14-28-26(33)37-27(4,5)6/h10-12,15-17H,7-9,13-14H2,1-6H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeySHFRMMIBIKUMDG-UHFFFAOYSA-N
XLogP4.99
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108917111
3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide
CID 108922676
tert-butyl N-[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108919991
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920034
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108919818
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917139
tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920089
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[3-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate (CID 108920014) is tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate is CCOc1cc(C(=O)Nc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)cc(OCC)c1OCC.
What is the InChIKey of tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate?
The InChIKey is SHFRMMIBIKUMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-7-34-21-15-18(16-22(35-8-2)24(21)36-9-3)25(32)30-20-12-10-11-19(17-20)29-23(31)13-14-28-26(33)37-27(4,5)6/h10-12,15-17H,7-9,13-14H2,1-6H3,(H,28,33)(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate has a molecular weight of 515.61 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate is sourced from PubChem (CID 108920014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).