3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid

C14H16N2O4 — CID 77073029

IUPAC3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
SMILESCNC(=O)CNC(=O)c1cccc(C=CC(=O)O)c1C
InChIInChI=1S/C14H16N2O4/c1-9-10(6-7-13(18)19)4-3-5-11(9)14(20)16-8-12(17)15-2/h3-7H,8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyQYANMRRJVPGPBP-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.57
Rot. Bonds5

About 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid

3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 77073029) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
PubChem CID77073029
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
SMILESCNC(=O)CNC(=O)c1cccc(C=CC(=O)O)c1C
InChIInChI=1S/C14H16N2O4/c1-9-10(6-7-13(18)19)4-3-5-11(9)14(20)16-8-12(17)15-2/h3-7H,8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyQYANMRRJVPGPBP-UHFFFAOYSA-N
XLogP0.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83023500
3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073023
3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 77072917
3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 77073085
3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 77073031
3-amino-2-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 43310303
3-[2-methyl-3-(oxan-4-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073069
3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073019
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
2-bromo-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 18106416
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073001

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid (CID 77073029) is 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid is CNC(=O)CNC(=O)c1cccc(C=CC(=O)O)c1C.
What is the InChIKey of 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is QYANMRRJVPGPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-10(6-7-13(18)19)4-3-5-11(9)14(20)16-8-12(17)15-2/h3-7H,8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid?
3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77073029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).