[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate

C17H25N3O4 — CID 9289508

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc1N
InChIInChI=1S/C17H25N3O4/c1-11-6-7-12(8-13(11)18)16(23)24-10-15(22)20(5)9-14(21)19-17(2,3)4/h6-8H,9-10,18H2,1-5H3,(H,19,21)
InChIKeyLQASNFAZTUWWEO-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.11
Rot. Bonds5

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate (PubChem CID 9289508) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
PubChem CID9289508
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc1N
InChIInChI=1S/C17H25N3O4/c1-11-6-7-12(8-13(11)18)16(23)24-10-15(22)20(5)9-14(21)19-17(2,3)4/h6-8H,9-10,18H2,1-5H3,(H,19,21)
InChIKeyLQASNFAZTUWWEO-UHFFFAOYSA-N
XLogP1.11
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018400
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228937
[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 61320671
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 9014273
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015926
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-phenoxybenzoate
CID 9009280
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55402104
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 8809632
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 9289571
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511918
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010013
N-tert-butyl-2-[methyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetamide
CID 24660351

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate (CID 9289508) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc1N.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The InChIKey is LQASNFAZTUWWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11-6-7-12(8-13(11)18)16(23)24-10-15(22)20(5)9-14(21)19-17(2,3)4/h6-8H,9-10,18H2,1-5H3,(H,19,21).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate has a molecular weight of 335.40 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 9289508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).