tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate

C17H26N2O6 — CID 5178615

IUPACtert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate
SMILESCOc1cc(NC(=O)N(C)CC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C17H26N2O6/c1-17(2,3)25-14(20)10-19(4)16(21)18-11-8-12(22-5)15(24-7)13(9-11)23-6/h8-9H,10H2,1-7H3,(H,18,21)
InChIKeyYMKVSHKHVAJHNJ-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.52
Rot. Bonds6

About tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate

tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate (PubChem CID 5178615) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate
PubChem CID5178615
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Nametert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate
SMILESCOc1cc(NC(=O)N(C)CC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C17H26N2O6/c1-17(2,3)25-14(20)10-19(4)16(21)18-11-8-12(22-5)15(24-7)13(9-11)23-6/h8-9H,10H2,1-7H3,(H,18,21)
InChIKeyYMKVSHKHVAJHNJ-UHFFFAOYSA-N
XLogP2.52
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trimethoxyphenyl)carbamoyl]carbamate
CID 108866806
1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 3643466
3-(tert-butylamino)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 109031433
tert-butyl 2-[(3-methoxy-4-methylbenzoyl)-methylamino]acetate
CID 52842366
2-(4-tert-butyl-N-methylanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 60561238
2,2-dimethyl-N-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]propanamide
CID 36673040
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
3-[[(2R)-butan-2-yl]-methylamino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 97186149
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 113160557
2-[cyclooctyl(methyl)amino]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 60609505
3-[[(2S)-butan-2-yl]-methylamino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 97186150
tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate (CID 5178615) is tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate is COc1cc(NC(=O)N(C)CC(=O)OC(C)(C)C)cc(OC)c1OC.
What is the InChIKey of tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate?
The InChIKey is YMKVSHKHVAJHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-17(2,3)25-14(20)10-19(4)16(21)18-11-8-12(22-5)15(24-7)13(9-11)23-6/h8-9H,10H2,1-7H3,(H,18,21).
What are the key properties of tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate?
tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate has a molecular weight of 354.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate is sourced from PubChem (CID 5178615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).