methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate

C13H15N3O4 — CID 43380279

IUPACmethyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCCC#N)c(N)c1
InChIInChI=1S/C13H15N3O4/c1-19-13(18)9-3-4-11(10(15)7-9)20-8-12(17)16-6-2-5-14/h3-4,7H,2,6,8,15H2,1H3,(H,16,17)
InChIKeyGYUXQRQZDUSVFD-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.46
Rot. Bonds6

About methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate

methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate (PubChem CID 43380279) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
PubChem CID43380279
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Namemethyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCCC#N)c(N)c1
InChIInChI=1S/C13H15N3O4/c1-19-13(18)9-3-4-11(10(15)7-9)20-8-12(17)16-6-2-5-14/h3-4,7H,2,6,8,15H2,1H3,(H,16,17)
InChIKeyGYUXQRQZDUSVFD-UHFFFAOYSA-N
XLogP0.46
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.46
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

2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61321672
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61321239
methyl 3-amino-4-propoxybenzoate
CID 43380309
2-(2-amino-4-cyanophenoxy)-N-(cyanomethyl)acetamide
CID 61388694
2-(4-acetyl-2-aminophenoxy)-N-propylacetamide
CID 82064189
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
CID 107689846
methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
CID 65256099
3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid
CID 114103613
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321955

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate (CID 43380279) is methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)NCCC#N)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate?
The InChIKey is GYUXQRQZDUSVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-19-13(18)9-3-4-11(10(15)7-9)20-8-12(17)16-6-2-5-14/h3-4,7H,2,6,8,15H2,1H3,(H,16,17).
What are the key properties of methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate?
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate has a molecular weight of 277.28 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 43380279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).