methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate

C12H16N2O4 — CID 82358503

IUPACmethyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNCCO)cc1
InChIInChI=1S/C12H16N2O4/c1-18-12(17)9-2-4-10(5-3-9)14-11(16)8-13-6-7-15/h2-5,13,15H,6-8H2,1H3,(H,14,16)
InChIKeyORNVCZQHWMVLAU-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.01
Rot. Bonds6

About methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate

methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate (PubChem CID 82358503) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate
PubChem CID82358503
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNCCO)cc1
InChIInChI=1S/C12H16N2O4/c1-18-12(17)9-2-4-10(5-3-9)14-11(16)8-13-6-7-15/h2-5,13,15H,6-8H2,1H3,(H,14,16)
InChIKeyORNVCZQHWMVLAU-UHFFFAOYSA-N
XLogP-0.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-(2-hydroxyethylamino)acetamide
CID 82358506
methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 59991850
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
2-(2-hydroxyethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 71628791
ethyl 4-[[2-(2-methoxyethylamino)acetyl]amino]benzoate;hydrochloride
CID 119672462
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
CID 109006003
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 112999938

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate (CID 82358503) is methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNCCO)cc1.
What is the InChIKey of methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate?
The InChIKey is ORNVCZQHWMVLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-12(17)9-2-4-10(5-3-9)14-11(16)8-13-6-7-15/h2-5,13,15H,6-8H2,1H3,(H,14,16).
What are the key properties of methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate?
methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate has a molecular weight of 252.27 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate is sourced from PubChem (CID 82358503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).