methyl 5-(2-acetamidoethylamino)-2-aminobenzoate

C12H17N3O3 — CID 61306597

IUPACmethyl 5-(2-acetamidoethylamino)-2-aminobenzoate
SMILESCOC(=O)c1cc(NCCNC(C)=O)ccc1N
InChIInChI=1S/C12H17N3O3/c1-8(16)14-5-6-15-9-3-4-11(13)10(7-9)12(17)18-2/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyRKCOBGUUAOXNGR-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.60
Rot. Bonds5

About methyl 5-(2-acetamidoethylamino)-2-aminobenzoate

methyl 5-(2-acetamidoethylamino)-2-aminobenzoate (PubChem CID 61306597) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 5-(2-acetamidoethylamino)-2-aminobenzoate.

Molecular Properties

Compound Namemethyl 5-(2-acetamidoethylamino)-2-aminobenzoate
PubChem CID61306597
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 5-(2-acetamidoethylamino)-2-aminobenzoate
SMILESCOC(=O)c1cc(NCCNC(C)=O)ccc1N
InChIInChI=1S/C12H17N3O3/c1-8(16)14-5-6-15-9-3-4-11(13)10(7-9)12(17)18-2/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyRKCOBGUUAOXNGR-UHFFFAOYSA-N
XLogP0.60
TPSA93.45 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 ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 61306771
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methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
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3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea
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methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
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methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
methyl 2-amino-5-[(4-cyanophenyl)methylamino]benzoate
CID 62269318
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
N-[2-(3-amino-5-methylanilino)ethyl]acetamide
CID 59089860
methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 106376452

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-acetamidoethylamino)-2-aminobenzoate?
The IUPAC name of methyl 5-(2-acetamidoethylamino)-2-aminobenzoate (CID 61306597) is methyl 5-(2-acetamidoethylamino)-2-aminobenzoate.
What is the SMILES notation for methyl 5-(2-acetamidoethylamino)-2-aminobenzoate?
The canonical SMILES for methyl 5-(2-acetamidoethylamino)-2-aminobenzoate is COC(=O)c1cc(NCCNC(C)=O)ccc1N.
What is the InChIKey of methyl 5-(2-acetamidoethylamino)-2-aminobenzoate?
The InChIKey is RKCOBGUUAOXNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(16)14-5-6-15-9-3-4-11(13)10(7-9)12(17)18-2/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,16).
What are the key properties of methyl 5-(2-acetamidoethylamino)-2-aminobenzoate?
methyl 5-(2-acetamidoethylamino)-2-aminobenzoate has a molecular weight of 251.29 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-acetamidoethylamino)-2-aminobenzoate is sourced from PubChem (CID 61306597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).