2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid

C17H23NO4 — CID 23174949

IUPAC2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid
SMILESC=Cc1ccc(CN(C)CCC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-3-13-4-6-14(7-5-13)12-18(2)11-10-15(17(21)22)8-9-16(19)20/h3-7,15H,1,8-12H2,2H3,(H,19,20)(H,21,22)
InChIKeyWPXBJYPUIGMWSP-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.72
Rot. Bonds10

About 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid

2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid (PubChem CID 23174949) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid
PubChem CID23174949
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid
SMILESC=Cc1ccc(CN(C)CCC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-3-13-4-6-14(7-5-13)12-18(2)11-10-15(17(21)22)8-9-16(19)20/h3-7,15H,1,8-12H2,2H3,(H,19,20)(H,21,22)
InChIKeyWPXBJYPUIGMWSP-UHFFFAOYSA-N
XLogP2.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid?
The IUPAC name of 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid (CID 23174949) is 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid.
What is the SMILES notation for 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid?
The canonical SMILES for 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid is C=Cc1ccc(CN(C)CCC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid?
The InChIKey is WPXBJYPUIGMWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-13-4-6-14(7-5-13)12-18(2)11-10-15(17(21)22)8-9-16(19)20/h3-7,15H,1,8-12H2,2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid?
2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid has a molecular weight of 305.37 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid is sourced from PubChem (CID 23174949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).