benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate

C19H19NO3 — CID 26878180

IUPACbenzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
SMILESCc1cccc(/C=C/C(=O)NCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H19NO3/c1-15-6-5-9-16(12-15)10-11-18(21)20-13-19(22)23-14-17-7-3-2-4-8-17/h2-12H,13-14H2,1H3,(H,20,21)/b11-10+
InChIKeyGSRPLDRUINYDMD-ZHACJKMWSA-N
MW309.37 g/mol
LogP2.87
Rot. Bonds6

About benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate

benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate (PubChem CID 26878180) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
PubChem CID26878180
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namebenzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
SMILESCc1cccc(/C=C/C(=O)NCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H19NO3/c1-15-6-5-9-16(12-15)10-11-18(21)20-13-19(22)23-14-17-7-3-2-4-8-17/h2-12H,13-14H2,1H3,(H,20,21)/b11-10+
InChIKeyGSRPLDRUINYDMD-ZHACJKMWSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate
CID 26878355
benzyl 2-(hexa-2,4-dienoylamino)acetate
CID 78587830
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(3-methylphenyl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 42979993
benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate
CID 26053102
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
benzyl 2-[(3-methylphenyl)sulfonylamino]acetate
CID 3735123
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991851

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate (CID 26878180) is benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate is Cc1cccc(/C=C/C(=O)NCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate?
The InChIKey is GSRPLDRUINYDMD-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19NO3/c1-15-6-5-9-16(12-15)10-11-18(21)20-13-19(22)23-14-17-7-3-2-4-8-17/h2-12H,13-14H2,1H3,(H,20,21)/b11-10+.
What are the key properties of benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate?
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate has a molecular weight of 309.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 26878180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).