4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid

C14H18N2O3 — CID 79278512

IUPAC4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid
SMILESC=CCNCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-2-8-15-10-13(17)16-9-7-11-3-5-12(6-4-11)14(18)19/h2-6,15H,1,7-10H2,(H,16,17)(H,18,19)
InChIKeyJMKGQTJCNWAVRO-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.82
Rot. Bonds8

About 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid

4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid (PubChem CID 79278512) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid
PubChem CID79278512
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid
SMILESC=CCNCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-2-8-15-10-13(17)16-9-7-11-3-5-12(6-4-11)14(18)19/h2-6,15H,1,7-10H2,(H,16,17)(H,18,19)
InChIKeyJMKGQTJCNWAVRO-UHFFFAOYSA-N
XLogP0.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid (CID 79278512) is 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid is C=CCNCC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid?
The InChIKey is JMKGQTJCNWAVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-8-15-10-13(17)16-9-7-11-3-5-12(6-4-11)14(18)19/h2-6,15H,1,7-10H2,(H,16,17)(H,18,19).
What are the key properties of 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid?
4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 79278512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).