methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate

C16H20ClNO3 — CID 61009217

IUPACmethyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)/C=C/c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-4-18(10-9-16(20)21-3)15(19)8-7-13-6-5-12(2)14(17)11-13/h5-8,11H,4,9-10H2,1-3H3/b8-7+
InChIKeyHBKLOGUCFJLZFX-BQYQJAHWSA-N
MW309.79 g/mol
LogP3.07
Rot. Bonds6

About methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate

methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate (PubChem CID 61009217) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
PubChem CID61009217
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Namemethyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)/C=C/c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-4-18(10-9-16(20)21-3)15(19)8-7-13-6-5-12(2)14(17)11-13/h5-8,11H,4,9-10H2,1-3H3/b8-7+
InChIKeyHBKLOGUCFJLZFX-BQYQJAHWSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.07
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

3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61011044
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate
CID 55993230
ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 84552732
methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692295
2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76949973
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626
methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 61010599
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate (CID 61009217) is methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)/C=C/c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate?
The InChIKey is HBKLOGUCFJLZFX-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-4-18(10-9-16(20)21-3)15(19)8-7-13-6-5-12(2)14(17)11-13/h5-8,11H,4,9-10H2,1-3H3/b8-7+.
What are the key properties of methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate?
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate has a molecular weight of 309.79 g/mol, XLogP of 3.07, 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-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate is sourced from PubChem (CID 61009217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).