methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate

C15H20ClNO4 — CID 115534215

IUPACmethyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C15H20ClNO4/c1-20-11-10-17(9-8-13(18)21-2)15(19)14(16)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3
InChIKeyARHNISAUMFYIIA-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.00
Rot. Bonds8

About methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate

methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate (PubChem CID 115534215) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate
PubChem CID115534215
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C15H20ClNO4/c1-20-11-10-17(9-8-13(18)21-2)15(19)14(16)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3
InChIKeyARHNISAUMFYIIA-UHFFFAOYSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-ethyl-N-(2-methoxyethyl)-2-phenylacetamide
CID 54949363
2-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 60949486
methyl 3-[2-chloropropanoyl(2-methoxyethyl)amino]propanoate
CID 115534206
2-chloro-N,N-bis(2-ethoxyethyl)-2-phenylacetamide
CID 82960088
methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7405528
methyl 3-[(2-hydroxy-2-phenylethyl)-(2-methoxyethyl)amino]propanoate
CID 78959230
methyl 3-[(2,6-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
CID 107689507
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3263865
methyl 3-[2-methoxyethyl(2-methylpentanoyl)amino]propanoate
CID 78959268
methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836
methyl 3-[(6-chloropyridine-2-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 78958864
methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate
CID 113330524

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate (CID 115534215) is methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)C(=O)C(Cl)c1ccccc1.
What is the InChIKey of methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate?
The InChIKey is ARHNISAUMFYIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-20-11-10-17(9-8-13(18)21-2)15(19)14(16)12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate?
methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate has a molecular weight of 313.78 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 115534215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).