(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid

C13H16N2O3 — CID 83023500

IUPAC(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cccc1C(=O)NN(C)C
InChIInChI=1S/C13H16N2O3/c1-9-10(7-8-12(16)17)5-4-6-11(9)13(18)14-15(2)3/h4-8H,1-3H3,(H,14,18)(H,16,17)/b8-7+
InChIKeyMQPLCHUSLRXMIK-BQYQJAHWSA-N
MW248.28 g/mol
LogP1.30
Rot. Bonds4

About (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid

(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 83023500) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
PubChem CID83023500
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cccc1C(=O)NN(C)C
InChIInChI=1S/C13H16N2O3/c1-9-10(7-8-12(16)17)5-4-6-11(9)13(18)14-15(2)3/h4-8H,1-3H3,(H,14,18)(H,16,17)/b8-7+
InChIKeyMQPLCHUSLRXMIK-BQYQJAHWSA-N
XLogP1.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 77073031
3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073029
3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 77073085
3-hydroxy-N',N',2-trimethylbenzohydrazide
CID 83017028
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-[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
3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073001
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid (CID 83023500) is (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid is Cc1c(/C=C/C(=O)O)cccc1C(=O)NN(C)C.
What is the InChIKey of (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is MQPLCHUSLRXMIK-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-10(7-8-12(16)17)5-4-6-11(9)13(18)14-15(2)3/h4-8H,1-3H3,(H,14,18)(H,16,17)/b8-7+.
What are the key properties of (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 83023500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).