(E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

C24H28N2O3 — CID 135304464

IUPAC(E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C24H28N2O3/c1-17(2)5-6-19-13-20(9-12-23(27)28)15-21(14-19)24(29)25-16-18-7-10-22(11-8-18)26(3)4/h5,7-15H,6,16H2,1-4H3,(H,25,29)(H,27,28)/b12-9+
InChIKeyKWSYJRGLWRXWDC-FMIVXFBMSA-N
MW392.50 g/mol
LogP4.29
Rot. Bonds8

About (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

(E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 135304464) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID135304464
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C24H28N2O3/c1-17(2)5-6-19-13-20(9-12-23(27)28)15-21(14-19)24(29)25-16-18-7-10-22(11-8-18)26(3)4/h5,7-15H,6,16H2,1-4H3,(H,25,29)(H,27,28)/b12-9+
InChIKeyKWSYJRGLWRXWDC-FMIVXFBMSA-N
XLogP4.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 135304464) is (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(N(C)C)cc2)c1.
What is the InChIKey of (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is KWSYJRGLWRXWDC-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-17(2)5-6-19-13-20(9-12-23(27)28)15-21(14-19)24(29)25-16-18-7-10-22(11-8-18)26(3)4/h5,7-15H,6,16H2,1-4H3,(H,25,29)(H,27,28)/b12-9+.
What are the key properties of (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 392.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).