methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate

C12H15ClN2O4 — CID 79473643

IUPACmethyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)COCCN)c1
InChIInChI=1S/C12H15ClN2O4/c1-18-12(17)8-2-3-9(13)10(6-8)15-11(16)7-19-5-4-14/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyWXICLTYJNXCOSQ-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.04
Rot. Bonds6

About methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate

methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate (PubChem CID 79473643) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate
PubChem CID79473643
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Namemethyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)COCCN)c1
InChIInChI=1S/C12H15ClN2O4/c1-18-12(17)8-2-3-9(13)10(6-8)15-11(16)7-19-5-4-14/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyWXICLTYJNXCOSQ-UHFFFAOYSA-N
XLogP1.04
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid
CID 114018149
methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate
CID 55321046
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
CID 8910012
[2-(2-chloro-5-methoxycarbonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 17422571
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 67165862
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 8909813
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate (CID 79473643) is methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)COCCN)c1.
What is the InChIKey of methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate?
The InChIKey is WXICLTYJNXCOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-18-12(17)8-2-3-9(13)10(6-8)15-11(16)7-19-5-4-14/h2-3,6H,4-5,7,14H2,1H3,(H,15,16).
What are the key properties of methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate?
methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate has a molecular weight of 286.71 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 79473643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).