methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate

C14H15Cl2NO3 — CID 76909923

IUPACmethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-17(8-7-14(19)20-2)13(18)6-4-10-3-5-11(15)12(16)9-10/h3-6,9H,7-8H2,1-2H3
InChIKeyHTHJNXIPHJXMAJ-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.03
Rot. Bonds5

About methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate

methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate (PubChem CID 76909923) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
PubChem CID76909923
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Namemethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-17(8-7-14(19)20-2)13(18)6-4-10-3-5-11(15)12(16)9-10/h3-6,9H,7-8H2,1-2H3
InChIKeyHTHJNXIPHJXMAJ-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.03
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-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626
methyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76896204
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
CID 54978951
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76922919
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
(E)-3-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9494338
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911
3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 60845085
ethyl 3-[3-(2,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923092
methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692295

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate (CID 76909923) is methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate is COC(=O)CCN(C)C(=O)C=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate?
The InChIKey is HTHJNXIPHJXMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-17(8-7-14(19)20-2)13(18)6-4-10-3-5-11(15)12(16)9-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate?
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate has a molecular weight of 316.18 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate is sourced from PubChem (CID 76909923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).