methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate

C12H14ClNO3 — CID 68756324

IUPACmethyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CCl)cc1
InChIInChI=1S/C12H14ClNO3/c1-17-12(16)10-4-2-9(3-5-10)6-7-14-11(15)8-13/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyNTQCGTGYPCEUHK-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.37
Rot. Bonds5

About methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate

methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate (PubChem CID 68756324) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
PubChem CID68756324
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CCl)cc1
InChIInChI=1S/C12H14ClNO3/c1-17-12(16)10-4-2-9(3-5-10)6-7-14-11(15)8-13/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyNTQCGTGYPCEUHK-UHFFFAOYSA-N
XLogP1.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]benzoate
CID 36774109
methyl 4-[2-[[2-(2-methylphenyl)acetyl]amino]ethyl]benzoate
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methyl 4-[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]ethyl]benzoate
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methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
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methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652
methyl 4-[acetyl-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
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methyl 4-[2-[[2-(2-fluorophenoxy)acetyl]amino]ethyl]benzoate
CID 36775654
methyl 4-[2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]ethyl]benzoate
CID 55559807
methyl 4-[3-(3-aminopropanoylamino)propyl]benzoate
CID 70362485
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174
2-chloro-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]acetamide
CID 82110100
methyl 4-[2-[(2-chloroacetyl)amino]-1,1-difluoroethyl]benzoate
CID 166431779

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate (CID 68756324) is methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)CCl)cc1.
What is the InChIKey of methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate?
The InChIKey is NTQCGTGYPCEUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-17-12(16)10-4-2-9(3-5-10)6-7-14-11(15)8-13/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate?
methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate has a molecular weight of 255.70 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate is sourced from PubChem (CID 68756324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).