2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid

C14H18N2O3 — CID 79264345

IUPAC2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccccc1CCN
InChIInChI=1S/C14H18N2O3/c1-2-9-16(10-13(17)18)14(19)12-6-4-3-5-11(12)7-8-15/h2-6H,1,7-10,15H2,(H,17,18)
InChIKeyZFCBQANXXDDROY-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.90
Rot. Bonds7

About 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid

2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid (PubChem CID 79264345) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid
PubChem CID79264345
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccccc1CCN
InChIInChI=1S/C14H18N2O3/c1-2-9-16(10-13(17)18)14(19)12-6-4-3-5-11(12)7-8-15/h2-6H,1,7-10,15H2,(H,17,18)
InChIKeyZFCBQANXXDDROY-UHFFFAOYSA-N
XLogP0.90
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 81454566
2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 79263048
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285251
2-[[2-[(2-fluorobenzoyl)amino]acetyl]-prop-2-enylamino]acetic acid
CID 79265565
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026
2-[[2-[(2-chlorobenzoyl)amino]acetyl]-prop-2-enylamino]acetic acid
CID 79264733
2-[[2-(2-chlorophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 79262056
2-[2-(2-methoxyphenyl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106262023
2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
CID 107729428
2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79262329

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid (CID 79264345) is 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1ccccc1CCN.
What is the InChIKey of 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid?
The InChIKey is ZFCBQANXXDDROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-9-16(10-13(17)18)14(19)12-6-4-3-5-11(12)7-8-15/h2-6H,1,7-10,15H2,(H,17,18).
What are the key properties of 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid?
2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79264345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).