3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid

C14H16F2N2O3 — CID 76983670

IUPAC3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCN(C)C(=O)CN(C)c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C14H16F2N2O3/c1-17(2)12(19)8-18(3)14-10(15)6-9(7-11(14)16)4-5-13(20)21/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyMXMJXGVOJCCZDF-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.59
Rot. Bonds5

About 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid

3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 76983670) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID76983670
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCN(C)C(=O)CN(C)c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C14H16F2N2O3/c1-17(2)12(19)8-18(3)14-10(15)6-9(7-11(14)16)4-5-13(20)21/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyMXMJXGVOJCCZDF-UHFFFAOYSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 77002645
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983609
(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
CID 60961872
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983654
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916906
(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339652
(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636611
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511
(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid (CID 76983670) is 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid is CN(C)C(=O)CN(C)c1c(F)cc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is MXMJXGVOJCCZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-17(2)12(19)8-18(3)14-10(15)6-9(7-11(14)16)4-5-13(20)21/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76983670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).