2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one

C20H19N3O — CID 167003803

IUPAC2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one
SMILESC=C/C=C(\C(=C)C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C20H19N3O/c1-6-9-13(12(2)3)16-18-17(21-20(22-18)23(4)5)14-10-7-8-11-15(14)19(16)24/h6-11H,1-2H2,3-5H3/b13-9+
InChIKeyDLOVDGAQMAITES-UKTHLTGXSA-N
MW317.39 g/mol
LogP3.55
Rot. Bonds3

About 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one (PubChem CID 167003803) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one
PubChem CID167003803
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one
SMILESC=C/C=C(\C(=C)C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C20H19N3O/c1-6-9-13(12(2)3)16-18-17(21-20(22-18)23(4)5)14-10-7-8-11-15(14)19(16)24/h6-11H,1-2H2,3-5H3/b13-9+
InChIKeyDLOVDGAQMAITES-UKTHLTGXSA-N
XLogP3.55
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one (CID 167003803) is 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one is C=C/C=C(\C(=C)C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one?
The InChIKey is DLOVDGAQMAITES-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H19N3O/c1-6-9-13(12(2)3)16-18-17(21-20(22-18)23(4)5)14-10-7-8-11-15(14)19(16)24/h6-11H,1-2H2,3-5H3/b13-9+.
What are the key properties of 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one has a molecular weight of 317.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[(3E)-2-methylhexa-1,3,5-trien-3-yl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 167003803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).