3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one

C20H27FN4O — CID 87799784

IUPAC3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one
SMILESC=C/C(=C/C=C(/C)F)Nc1ccc2c(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/h7-12,22H,1,13H2,2-6H3,(H,23,26)/b14-8-,15-9-
InChIKeyRZKOWUBIPZBTDV-SFGFDRCGSA-N
MW358.46 g/mol
LogP3.98
Rot. Bonds7

About 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one

3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one (PubChem CID 87799784) 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-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one
PubChem CID87799784
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one
SMILESC=C/C(=C/C=C(/C)F)Nc1ccc2c(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/h7-12,22H,1,13H2,2-6H3,(H,23,26)/b14-8-,15-9-
InChIKeyRZKOWUBIPZBTDV-SFGFDRCGSA-N
XLogP3.98
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one (CID 87799784) is 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one is C=C/C(=C/C=C(/C)F)Nc1ccc2c(c1)[nH]c(=O)n2C(C)(C)CN(C)C.
What is the InChIKey of 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one?
The InChIKey is RZKOWUBIPZBTDV-SFGFDRCGSA-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/h7-12,22H,1,13H2,2-6H3,(H,23,26)/b14-8-,15-9-.
What are the key properties of 3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one?
3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one has a molecular weight of 358.46 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 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-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one is sourced from PubChem (CID 87799784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).