2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine

C21H27FN6O — CID 88885045

IUPAC2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine
SMILESC=C/C=C(\N/C(N)=N/C(C)CN(C)C)C1=C(c2ccc(F)cc2)NC2OC=CN12
InChIInChI=1S/C21H27FN6O/c1-5-6-17(25-20(23)24-14(2)13-27(3)4)19-18(15-7-9-16(22)10-8-15)26-21-28(19)11-12-29-21/h5-12,14,21,26H,1,13H2,2-4H3,(H3,23,24,25)/b17-6-
InChIKeyBCRUXCHSHVLWES-FMQZQXMHSA-N
MW398.49 g/mol
LogP2.11
Rot. Bonds7

About 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine

2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine (PubChem CID 88885045) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine
PubChem CID88885045
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine
SMILESC=C/C=C(\N/C(N)=N/C(C)CN(C)C)C1=C(c2ccc(F)cc2)NC2OC=CN12
InChIInChI=1S/C21H27FN6O/c1-5-6-17(25-20(23)24-14(2)13-27(3)4)19-18(15-7-9-16(22)10-8-15)26-21-28(19)11-12-29-21/h5-12,14,21,26H,1,13H2,2-4H3,(H3,23,24,25)/b17-6-
InChIKeyBCRUXCHSHVLWES-FMQZQXMHSA-N
XLogP2.11
TPSA78.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine?
The IUPAC name of 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine (CID 88885045) is 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine is C=C/C=C(\N/C(N)=N/C(C)CN(C)C)C1=C(c2ccc(F)cc2)NC2OC=CN12.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine?
The InChIKey is BCRUXCHSHVLWES-FMQZQXMHSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-5-6-17(25-20(23)24-14(2)13-27(3)4)19-18(15-7-9-16(22)10-8-15)26-21-28(19)11-12-29-21/h5-12,14,21,26H,1,13H2,2-4H3,(H3,23,24,25)/b17-6-.
What are the key properties of 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine?
2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine has a molecular weight of 398.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-yl]-1-[(1Z)-1-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]oxazol-5-yl]buta-1,3-dienyl]guanidine is sourced from PubChem (CID 88885045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).