ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate

C12H17N3O3 — CID 61306773

IUPACethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NC(C)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)9-6-8(13)4-5-10(9)15-7(2)11(14)16/h4-7,15H,3,13H2,1-2H3,(H2,14,16)
InChIKeySQTFAFMXXZPHHD-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.73
Rot. Bonds5

About ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate

ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate (PubChem CID 61306773) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate
PubChem CID61306773
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NC(C)C(N)=O
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)9-6-8(13)4-5-10(9)15-7(2)11(14)16/h4-7,15H,3,13H2,1-2H3,(H2,14,16)
InChIKeySQTFAFMXXZPHHD-UHFFFAOYSA-N
XLogP0.73
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 61306499
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ethyl 5-amino-2-methoxybenzoate
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ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
CID 61307532
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
ethyl 5-amino-2-(cyclobutylamino)benzoate
CID 62413866
5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 61478582
ethyl 5-amino-2-(2-methylpentan-2-ylamino)benzoate
CID 113471979
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate?
The IUPAC name of ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate (CID 61306773) is ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate is CCOC(=O)c1cc(N)ccc1NC(C)C(N)=O.
What is the InChIKey of ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate?
The InChIKey is SQTFAFMXXZPHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-18-12(17)9-6-8(13)4-5-10(9)15-7(2)11(14)16/h4-7,15H,3,13H2,1-2H3,(H2,14,16).
What are the key properties of ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate?
ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate has a molecular weight of 251.29 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate is sourced from PubChem (CID 61306773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).