ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate

C13H18N2O3 — CID 23623126

IUPACethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(C)(C)C(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-4-18-11(16)9-5-7-10(8-6-9)15-13(2,3)12(14)17/h5-8,15H,4H2,1-3H3,(H2,14,17)
InChIKeyHSMALVKMJBRBRY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.54
Rot. Bonds5

About ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate

ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate (PubChem CID 23623126) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate
PubChem CID23623126
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(C)(C)C(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-4-18-11(16)9-5-7-10(8-6-9)15-13(2,3)12(14)17/h5-8,15H,4H2,1-3H3,(H2,14,17)
InChIKeyHSMALVKMJBRBRY-UHFFFAOYSA-N
XLogP1.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate (CID 23623126) is ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate is CCOC(=O)c1ccc(NC(C)(C)C(N)=O)cc1.
What is the InChIKey of ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate?
The InChIKey is HSMALVKMJBRBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-18-11(16)9-5-7-10(8-6-9)15-13(2,3)12(14)17/h5-8,15H,4H2,1-3H3,(H2,14,17).
What are the key properties of ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate?
ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate has a molecular weight of 250.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate is sourced from PubChem (CID 23623126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).