(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid

C14H16N2O3 — CID 114062944

IUPAC(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCOCCN(C)c1ccc(/C=C/C(=O)O)cc1C#N
InChIInChI=1S/C14H16N2O3/c1-16(7-8-19-2)13-5-3-11(4-6-14(17)18)9-12(13)10-15/h3-6,9H,7-8H2,1-2H3,(H,17,18)/b6-4+
InChIKeyVAUYPPSZTNGKAZ-GQCTYLIASA-N
MW260.29 g/mol
LogP1.74
Rot. Bonds6

About (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114062944) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
PubChem CID114062944
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCOCCN(C)c1ccc(/C=C/C(=O)O)cc1C#N
InChIInChI=1S/C14H16N2O3/c1-16(7-8-19-2)13-5-3-11(4-6-14(17)18)9-12(13)10-15/h3-6,9H,7-8H2,1-2H3,(H,17,18)/b6-4+
InChIKeyVAUYPPSZTNGKAZ-GQCTYLIASA-N
XLogP1.74
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114062960
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648
(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid
CID 81151186
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43271505
(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 114265161
(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid (CID 114062944) is (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid is COCCN(C)c1ccc(/C=C/C(=O)O)cc1C#N.
What is the InChIKey of (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is VAUYPPSZTNGKAZ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16(7-8-19-2)13-5-3-11(4-6-14(17)18)9-12(13)10-15/h3-6,9H,7-8H2,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114062944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).