3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one

C20H27FN4O — CID 91366677

IUPAC3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one
SMILESC=C/C(CC=C(C)F)=N\c1ccc2c(c1)[nH]c(=O)n2C(C)(C)CN(C)C
InChIInChI=1S/C20H27FN4O/c1-7-15(9-8-14(2)21)22-16-10-11-18-17(12-16)23-19(26)25(18)20(3,4)13-24(5)6/h7-8,10-12H,1,9,13H2,2-6H3,(H,23,26)/b14-8?,22-15+
InChIKeyNXEUREJBLZBOKR-YAQJCGHJSA-N
MW358.46 g/mol
LogP4.15
Rot. Bonds7

About 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one

3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one (PubChem CID 91366677) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one
PubChem CID91366677
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one
SMILESC=C/C(CC=C(C)F)=N\c1ccc2c(c1)[nH]c(=O)n2C(C)(C)CN(C)C
InChIInChI=1S/C20H27FN4O/c1-7-15(9-8-14(2)21)22-16-10-11-18-17(12-16)23-19(26)25(18)20(3,4)13-24(5)6/h7-8,10-12H,1,9,13H2,2-6H3,(H,23,26)/b14-8?,22-15+
InChIKeyNXEUREJBLZBOKR-YAQJCGHJSA-N
XLogP4.15
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one (CID 91366677) is 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one is C=C/C(CC=C(C)F)=N\c1ccc2c(c1)[nH]c(=O)n2C(C)(C)CN(C)C.
What is the InChIKey of 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one?
The InChIKey is NXEUREJBLZBOKR-YAQJCGHJSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-7-15(9-8-14(2)21)22-16-10-11-18-17(12-16)23-19(26)25(18)20(3,4)13-24(5)6/h7-8,10-12H,1,9,13H2,2-6H3,(H,23,26)/b14-8?,22-15+.
What are the key properties of 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one?
3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one has a molecular weight of 358.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one is sourced from PubChem (CID 91366677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).