[2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate

C26H24N4O3 — CID 137227843

IUPAC[2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)Oc1ccc2nc(-c3cccc4c3-c3ccccc3C4=NO)[nH]c2c1
InChIInChI=1S/C26H24N4O3/c1-30(2)14-6-11-23(31)33-16-12-13-21-22(15-16)28-26(27-21)20-10-5-9-19-24(20)17-7-3-4-8-18(17)25(19)29-32/h3-5,7-10,12-13,15,32H,6,11,14H2,1-2H3,(H,27,28)
InChIKeyVNEQZYJEMUVWIQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.68
Rot. Bonds6

About [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate

[2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate (PubChem CID 137227843) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate
PubChem CID137227843
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name[2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)Oc1ccc2nc(-c3cccc4c3-c3ccccc3C4=NO)[nH]c2c1
InChIInChI=1S/C26H24N4O3/c1-30(2)14-6-11-23(31)33-16-12-13-21-22(15-16)28-26(27-21)20-10-5-9-19-24(20)17-7-3-4-8-18(17)25(19)29-32/h3-5,7-10,12-13,15,32H,6,11,14H2,1-2H3,(H,27,28)
InChIKeyVNEQZYJEMUVWIQ-UHFFFAOYSA-N
XLogP4.68
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate
CID 140546287
3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
4-(6-methyl-1H-benzimidazol-2-yl)fluoren-9-one
CID 67359622
2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate
CID 138618318
6-methoxy-2-naphthalen-1-yl-1H-benzimidazole
CID 65017512
(2-phenyl-3H-benzimidazol-5-yl) acetate
CID 57208111
3-[2-(1H-benzimidazol-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
CID 168554276
N-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]acetamide
CID 18984570
N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 138618299
4-(6-fluoro-1H-benzimidazol-2-yl)fluoren-9-one
CID 59208169
6-methyl-2-[2-[3-[2-(6-methyl-1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 59378105
N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 156663986

Frequently Asked Questions

What is the IUPAC name of [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate (CID 137227843) is [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate is CN(C)CCCC(=O)Oc1ccc2nc(-c3cccc4c3-c3ccccc3C4=NO)[nH]c2c1.
What is the InChIKey of [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate?
The InChIKey is VNEQZYJEMUVWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-30(2)14-6-11-23(31)33-16-12-13-21-22(15-16)28-26(27-21)20-10-5-9-19-24(20)17-7-3-4-8-18(17)25(19)29-32/h3-5,7-10,12-13,15,32H,6,11,14H2,1-2H3,(H,27,28).
What are the key properties of [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate?
[2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate has a molecular weight of 440.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-hydroxyiminofluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 137227843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).