ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate

C18H24ClNO3 — CID 15137863

IUPACethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate
SMILESCCOC(=O)C(CC)N(C(=O)CCl)C(=C(C)C)c1ccccc1
InChIInChI=1S/C18H24ClNO3/c1-5-15(18(22)23-6-2)20(16(21)12-19)17(13(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12H2,1-4H3
InChIKeyBDJSTCPTVSQYDS-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.85
Rot. Bonds7

About ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate

ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate (PubChem CID 15137863) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate
PubChem CID15137863
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Nameethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate
SMILESCCOC(=O)C(CC)N(C(=O)CCl)C(=C(C)C)c1ccccc1
InChIInChI=1S/C18H24ClNO3/c1-5-15(18(22)23-6-2)20(16(21)12-19)17(13(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12H2,1-4H3
InChIKeyBDJSTCPTVSQYDS-UHFFFAOYSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate (CID 15137863) is ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate is CCOC(=O)C(CC)N(C(=O)CCl)C(=C(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate?
The InChIKey is BDJSTCPTVSQYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-5-15(18(22)23-6-2)20(16(21)12-19)17(13(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12H2,1-4H3.
What are the key properties of ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate?
ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate has a molecular weight of 337.85 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)-(2-methyl-1-phenylprop-1-enyl)amino]butanoate is sourced from PubChem (CID 15137863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).