2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid

C27H34N4O4 — CID 10277376

About 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid

2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid (PubChem CID 10277376) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid
• PubChem CID: 10277376
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid
• SMILES: C=CCN(CC(=O)O)Cc1cccc(OCCc2nc(-c3ccc(N(CC)CC)nc3)oc2C)c1
• InChI: InChI=1S/C27H34N4O4/c1-5-14-30(19-26(32)33)18-21-9-8-10-23(16-21)34-15-13-24-20(4)35-27(29-24)22-11-12-25(28-17-22)31(6-2)7-3/h5,8-12,16-17H,1,6-7,13-15,18-19H2,2-4H3,(H,32,33)
• InChIKey: DTLALZGWQSKRGO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid?

The IUPAC name of 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid (CID 10277376) is 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid.

What is the SMILES notation for 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid?

The canonical SMILES for 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cccc(OCCc2nc(-c3ccc(N(CC)CC)nc3)oc2C)c1.

What is the InChIKey of 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid?

The InChIKey is DTLALZGWQSKRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-5-14-30(19-26(32)33)18-21-9-8-10-23(16-21)34-15-13-24-20(4)35-27(29-24)22-11-12-25(28-17-22)31(6-2)7-3/h5,8-12,16-17H,1,6-7,13-15,18-19H2,2-4H3,(H,32,33).

What are the key properties of 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid?

2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid has a molecular weight of 478.59 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[2-[6-(diethylamino)-3-pyridinyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 10277376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).