methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate

C16H20ClNO4 — CID 72692295

IUPACmethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO4/c1-21-12-11-18(10-9-16(20)22-2)15(19)8-5-13-3-6-14(17)7-4-13/h3-8H,9-12H2,1-2H3
InChIKeyHWIHAMQMWJROND-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.39
Rot. Bonds8

About methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate

methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate (PubChem CID 72692295) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
PubChem CID72692295
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Namemethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO4/c1-21-12-11-18(10-9-16(20)22-2)15(19)8-5-13-3-6-14(17)7-4-13/h3-8H,9-12H2,1-2H3
InChIKeyHWIHAMQMWJROND-UHFFFAOYSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692284
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
methyl 3-[(2-bromo-4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 103765245
methyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76896204
methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61011044
(E)-3-(4-chlorophenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 51307815
N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74346559
(E)-N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891342
(E)-N-(3-aminopropyl)-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 83969210

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate (CID 72692295) is methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)C(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate?
The InChIKey is HWIHAMQMWJROND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-21-12-11-18(10-9-16(20)22-2)15(19)8-5-13-3-6-14(17)7-4-13/h3-8H,9-12H2,1-2H3.
What are the key properties of methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate?
methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate has a molecular weight of 325.79 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 72692295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).