methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate

C15H17Cl2NO3 — CID 61011044

IUPACmethyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C15H17Cl2NO3/c1-3-18(10-9-15(20)21-2)14(19)8-7-11-12(16)5-4-6-13(11)17/h4-8H,3,9-10H2,1-2H3/b8-7+
InChIKeyKPXLKYKHBFEGAW-BQYQJAHWSA-N
MW330.21 g/mol
LogP3.42
Rot. Bonds6

About methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate

methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate (PubChem CID 61011044) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate
PubChem CID61011044
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Namemethyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C15H17Cl2NO3/c1-3-18(10-9-15(20)21-2)14(19)8-7-11-12(16)5-4-6-13(11)17/h4-8H,3,9-10H2,1-2H3/b8-7+
InChIKeyKPXLKYKHBFEGAW-BQYQJAHWSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.42
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

methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 61010599
(E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide
CID 6076120
3-(2,6-dichlorophenyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 79381969
3-(2,6-dichlorophenyl)-N,N-dihexylprop-2-enamide
CID 4626458
(E)-3-(2,6-dichlorophenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6026974
3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008614
methyl 3-[(2,3-dichlorophenyl)methyl-ethylamino]propanoate
CID 113228358
methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692295
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate (CID 61011044) is methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate?
The InChIKey is KPXLKYKHBFEGAW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-3-18(10-9-15(20)21-2)14(19)8-7-11-12(16)5-4-6-13(11)17/h4-8H,3,9-10H2,1-2H3/b8-7+.
What are the key properties of methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate?
methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate has a molecular weight of 330.21 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate is sourced from PubChem (CID 61011044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).