methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate

C18H17NO3 — CID 890488

IUPACmethyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)=Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-13(12-14-8-4-3-5-9-14)17(20)19-16-11-7-6-10-15(16)18(21)22-2/h3-12H,1-2H3,(H,19,20)
InChIKeyHTVMXIJYSZOPTD-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.52
Rot. Bonds4

About methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate

methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate (PubChem CID 890488) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
PubChem CID890488
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)=Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-13(12-14-8-4-3-5-9-14)17(20)19-16-11-7-6-10-15(16)18(21)22-2/h3-12H,1-2H3,(H,19,20)
InChIKeyHTVMXIJYSZOPTD-UHFFFAOYSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.52
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

2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzamide
CID 2187766
methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43623371
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate
CID 2188759
2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292097
methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate
CID 908598
N-(2,4-dimethoxyphenyl)-2-methyl-3-phenylprop-2-enamide
CID 889648
methyl 2-[[2-(N-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108512391
methyl 2-[[(Z)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]benzoate
CID 22302129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate?
The IUPAC name of methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate (CID 890488) is methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate?
The canonical SMILES for methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)=Cc1ccccc1.
What is the InChIKey of methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate?
The InChIKey is HTVMXIJYSZOPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13(12-14-8-4-3-5-9-14)17(20)19-16-11-7-6-10-15(16)18(21)22-2/h3-12H,1-2H3,(H,19,20).
What are the key properties of methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate?
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate is sourced from PubChem (CID 890488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).