3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid

C13H16N2O3 — CID 79153655

IUPAC3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)N(C)C
InChIInChI=1S/C13H16N2O3/c1-9-8-10(5-7-12(16)17)4-6-11(9)14-13(18)15(2)3/h4-8H,1-3H3,(H,14,18)(H,16,17)
InChIKeySRWACRJKDJCKKJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.19
Rot. Bonds3

About 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid

3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid (PubChem CID 79153655) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
PubChem CID79153655
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)N(C)C
InChIInChI=1S/C13H16N2O3/c1-9-8-10(5-7-12(16)17)4-6-11(9)14-13(18)15(2)3/h4-8H,1-3H3,(H,14,18)(H,16,17)
InChIKeySRWACRJKDJCKKJ-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 79807899
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 76907432
3-(4-chloro-2-methylphenyl)-1,1-dimethylurea
CID 551912
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid (CID 79153655) is 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1NC(=O)N(C)C.
What is the InChIKey of 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is SRWACRJKDJCKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-8-10(5-7-12(16)17)4-6-11(9)14-13(18)15(2)3/h4-8H,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid?
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 79153655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).