methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate

C14H16ClNO3 — CID 54979370

IUPACmethyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-3-16(10-14(18)19-2)13(17)9-6-11-4-7-12(15)8-5-11/h4-9H,3,10H2,1-2H3/b9-6+
InChIKeyUFAMWGWRUDAYOJ-RMKNXTFCSA-N
MW281.74 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate

methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate (PubChem CID 54979370) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
PubChem CID54979370
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namemethyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-3-16(10-14(18)19-2)13(17)9-6-11-4-7-12(15)8-5-11/h4-9H,3,10H2,1-2H3/b9-6+
InChIKeyUFAMWGWRUDAYOJ-RMKNXTFCSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.37
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 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate
CID 76911613
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692295
(E)-N-(3-aminopropyl)-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 83969210
methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
CID 76912413
methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899075
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 9116101
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606
3-(4-chlorophenyl)-N-ethyl-N-(piperidin-4-ylmethyl)prop-2-enamide
CID 79700874
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate?
The IUPAC name of methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate (CID 54979370) is methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate is CCN(CC(=O)OC)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate?
The InChIKey is UFAMWGWRUDAYOJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-3-16(10-14(18)19-2)13(17)9-6-11-4-7-12(15)8-5-11/h4-9H,3,10H2,1-2H3/b9-6+.
What are the key properties of methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate?
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate has a molecular weight of 281.74 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate is sourced from PubChem (CID 54979370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).