[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate

C17H23N3O7 — CID 40666691

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H23N3O7/c1-17(2,3)18-14(21)9-19(4)15(22)10-27-16(23)12-8-11(20(24)25)6-7-13(12)26-5/h6-8H,9-10H2,1-5H3,(H,18,21)
InChIKeyCKXSUQUDCYNXHZ-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.13
Rot. Bonds7

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate (PubChem CID 40666691) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
PubChem CID40666691
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H23N3O7/c1-17(2,3)18-14(21)9-19(4)15(22)10-27-16(23)12-8-11(20(24)25)6-7-13(12)26-5/h6-8H,9-10H2,1-5H3,(H,18,21)
InChIKeyCKXSUQUDCYNXHZ-UHFFFAOYSA-N
XLogP1.13
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 55401924
N-tert-butyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586964
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55402104
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843764
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
CID 43407682
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55444223
2-[[2-(4-acetyl-2-methoxyphenoxy)acetyl]-methylamino]-N-tert-butylacetamide
CID 8808299
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 9201503

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate (CID 40666691) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate?
The InChIKey is CKXSUQUDCYNXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7/c1-17(2,3)18-14(21)9-19(4)15(22)10-27-16(23)12-8-11(20(24)25)6-7-13(12)26-5/h6-8H,9-10H2,1-5H3,(H,18,21).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate has a molecular weight of 381.39 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 40666691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).