[1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate

C22H24N4O6 — CID 11987888

IUPAC[1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIInChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
InChIKeyCEAYRKIZESVQSN-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.53
Rot. Bonds7

About [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate

[1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate (PubChem CID 11987888) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
PubChem CID11987888
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name[1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIInChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
InChIKeyCEAYRKIZESVQSN-UHFFFAOYSA-N
XLogP3.53
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate (CID 11987888) is [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO.
What is the InChIKey of [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is CEAYRKIZESVQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28).
What are the key properties of [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
[1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 440.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11987888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).