2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate

C24H32N2O4 — CID 20514786

IUPAC2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCOC(=O)c2ccc(C(C)(C)C)c(N)c2)cc1N
InChIInChI=1S/C24H32N2O4/c1-23(2,3)17-9-7-15(13-19(17)25)21(27)29-11-12-30-22(28)16-8-10-18(20(26)14-16)24(4,5)6/h7-10,13-14H,11-12,25-26H2,1-6H3
InChIKeyXUJXLYARDBPWHQ-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.46
Rot. Bonds5

About 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate

2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate (PubChem CID 20514786) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate.

Molecular Properties

Compound Name2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
PubChem CID20514786
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCOC(=O)c2ccc(C(C)(C)C)c(N)c2)cc1N
InChIInChI=1S/C24H32N2O4/c1-23(2,3)17-9-7-15(13-19(17)25)21(27)29-11-12-30-22(28)16-8-10-18(20(26)14-16)24(4,5)6/h7-10,13-14H,11-12,25-26H2,1-6H3
InChIKeyXUJXLYARDBPWHQ-UHFFFAOYSA-N
XLogP4.46
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
3-amino-4-tert-butyl-N,N-dimethylbenzamide
CID 19348783
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
propyl 3-amino-4-propylbenzoate
CID 175274272
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
CID 66226889
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
propyl 3-amino-4-fluorobenzoate
CID 60834719
2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate
CID 106728669
methyl 3,4-ditert-butylbenzoate
CID 14173309

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate?
The IUPAC name of 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate (CID 20514786) is 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate.
What is the SMILES notation for 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate?
The canonical SMILES for 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCCOC(=O)c2ccc(C(C)(C)C)c(N)c2)cc1N.
What is the InChIKey of 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate?
The InChIKey is XUJXLYARDBPWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-23(2,3)17-9-7-15(13-19(17)25)21(27)29-11-12-30-22(28)16-8-10-18(20(26)14-16)24(4,5)6/h7-10,13-14H,11-12,25-26H2,1-6H3.
What are the key properties of 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate?
2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate has a molecular weight of 412.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate is sourced from PubChem (CID 20514786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).