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

C15H18N2O4 — CID 76911613

IUPACmethyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H18N2O4/c1-3-17(10-14(19)21-2)13(18)9-6-11-4-7-12(8-5-11)15(16)20/h4-9H,3,10H2,1-2H3,(H2,16,20)
InChIKeyLINURZNHQDWTQS-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.82
Rot. Bonds6

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

methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate (PubChem CID 76911613) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate
PubChem CID76911613
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H18N2O4/c1-3-17(10-14(19)21-2)13(18)9-6-11-4-7-12(8-5-11)15(16)20/h4-9H,3,10H2,1-2H3,(H2,16,20)
InChIKeyLINURZNHQDWTQS-UHFFFAOYSA-N
XLogP0.82
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.82
H-Bond Donors ≤ 51
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 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899075
(E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 115343201
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 84552732
3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 61008451
methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
CID 76912413
methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate
CID 76911618
methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate
CID 9094543
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 102603704

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate?
The IUPAC name of methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate (CID 76911613) is methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate is CCN(CC(=O)OC)C(=O)C=Cc1ccc(C(N)=O)cc1.
What is the InChIKey of methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate?
The InChIKey is LINURZNHQDWTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-17(10-14(19)21-2)13(18)9-6-11-4-7-12(8-5-11)15(16)20/h4-9H,3,10H2,1-2H3,(H2,16,20).
What are the key properties of methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate?
methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate has a molecular weight of 290.32 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate is sourced from PubChem (CID 76911613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).