methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate

C13H17N3O6 — CID 119725247

IUPACmethyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate
SMILESCOCCNCC(=O)Nc1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O6/c1-21-4-3-14-8-12(17)15-10-5-9(13(18)22-2)6-11(7-10)16(19)20/h5-7,14H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyPCWSUVSQRRHZTH-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.56
Rot. Bonds8

About methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate

methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate (PubChem CID 119725247) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate
PubChem CID119725247
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Namemethyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate
SMILESCOCCNCC(=O)Nc1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O6/c1-21-4-3-14-8-12(17)15-10-5-9(13(18)22-2)6-11(7-10)16(19)20/h5-7,14H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyPCWSUVSQRRHZTH-UHFFFAOYSA-N
XLogP0.56
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-methoxyethylamino)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 79271306
3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid
CID 70623675
methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride
CID 119290389
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
2-(2-methoxyethylamino)-N-(3,4,5-trifluorophenyl)acetamide
CID 79281586
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
CID 79281167
methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate
CID 95630341
N-(3-acetamidophenyl)-2-(2-methoxyethylamino)acetamide
CID 54819836
ethyl 4-[[2-(2-methoxyethylamino)acetyl]amino]benzoate;hydrochloride
CID 119672462
N-(2-methoxyethyl)-2-(3-nitroanilino)acetamide
CID 113218646

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate (CID 119725247) is methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate is COCCNCC(=O)Nc1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate?
The InChIKey is PCWSUVSQRRHZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-21-4-3-14-8-12(17)15-10-5-9(13(18)22-2)6-11(7-10)16(19)20/h5-7,14H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate?
methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate has a molecular weight of 311.29 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate is sourced from PubChem (CID 119725247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).