2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid

C15H21NO5 — CID 79270851

IUPAC2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C15H21NO5/c1-5-6-16(10-15(17)18)9-12-13(20-3)7-11(19-2)8-14(12)21-4/h5,7-8H,1,6,9-10H2,2-4H3,(H,17,18)
InChIKeyKTEVUMXBTNWDPK-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.78
Rot. Bonds9

About 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid

2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid (PubChem CID 79270851) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
PubChem CID79270851
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C15H21NO5/c1-5-6-16(10-15(17)18)9-12-13(20-3)7-11(19-2)8-14(12)21-4/h5,7-8H,1,6,9-10H2,2-4H3,(H,17,18)
InChIKeyKTEVUMXBTNWDPK-UHFFFAOYSA-N
XLogP1.78
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid (CID 79270851) is 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid is C=CCN(CC(=O)O)Cc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?
The InChIKey is KTEVUMXBTNWDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-5-6-16(10-15(17)18)9-12-13(20-3)7-11(19-2)8-14(12)21-4/h5,7-8H,1,6,9-10H2,2-4H3,(H,17,18).
What are the key properties of 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?
2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 79270851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).