2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide

C18H19BrN4O4 — CID 2852493

IUPAC2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O4.BrH/c23-11-3-10-19-18-20-15-4-1-2-5-16(15)21(18)12-17(24)13-6-8-14(9-7-13)22(25)26;/h1-2,4-9,23H,3,10-12H2,(H,19,20);1H
InChIKeyFSSIOLRJZDYBQK-UHFFFAOYSA-N
MW435.28 g/mol
LogP3.20
Rot. Bonds8

About 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide

2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide (PubChem CID 2852493) has the molecular formula C18H19BrN4O4 and a molecular weight of 435.28 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
PubChem CID2852493
Molecular FormulaC18H19BrN4O4
Molecular Weight435.28 g/mol
Exact Mass434.06
IUPAC Name2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O4.BrH/c23-11-3-10-19-18-20-15-4-1-2-5-16(15)21(18)12-17(24)13-6-8-14(9-7-13)22(25)26;/h1-2,4-9,23H,3,10-12H2,(H,19,20);1H
InChIKeyFSSIOLRJZDYBQK-UHFFFAOYSA-N
XLogP3.20
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide (CID 2852493) is 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide is Br.O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
The InChIKey is FSSIOLRJZDYBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4.BrH/c23-11-3-10-19-18-20-15-4-1-2-5-16(15)21(18)12-17(24)13-6-8-14(9-7-13)22(25)26;/h1-2,4-9,23H,3,10-12H2,(H,19,20);1H.
What are the key properties of 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide has a molecular weight of 435.28 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 2852493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).