ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate

C15H18ClNO3 — CID 76923124

IUPACethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO3/c1-3-20-15(19)10-11-17(2)14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,3,10-11H2,1-2H3
InChIKeyWSTBSWZHVKBUPV-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.76
Rot. Bonds6

About ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate

ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate (PubChem CID 76923124) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
PubChem CID76923124
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nameethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO3/c1-3-20-15(19)10-11-17(2)14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,3,10-11H2,1-2H3
InChIKeyWSTBSWZHVKBUPV-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76922919
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626
ethyl 3-[3-(2,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923092
(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 113248547
ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
CID 76912232
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 84552732
(E)-N-(3-aminopropyl)-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 83969210
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
methyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76896204
(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide
CID 82104135
methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692295

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate (CID 76923124) is ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate?
The InChIKey is WSTBSWZHVKBUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-3-20-15(19)10-11-17(2)14(18)9-6-12-4-7-13(16)8-5-12/h4-9H,3,10-11H2,1-2H3.
What are the key properties of ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate?
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate has a molecular weight of 295.77 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate is sourced from PubChem (CID 76923124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).