N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine

C22H20N4O3 — CID 58794221

IUPACN-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine
SMILESC=C(NC(C)C)c1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1
InChIInChI=1S/C22H20N4O3/c1-13(2)23-14(3)16-6-9-18-19(12-16)25-22(24-18)21-11-10-20(29-21)15-4-7-17(8-5-15)26(27)28/h4-13,23H,3H2,1-2H3,(H,24,25)
InChIKeySCOREPYBMWTHQD-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.37
Rot. Bonds6

About N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine

N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine (PubChem CID 58794221) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine.

Molecular Properties

Compound NameN-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine
PubChem CID58794221
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine
SMILESC=C(NC(C)C)c1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1
InChIInChI=1S/C22H20N4O3/c1-13(2)23-14(3)16-6-9-18-19(12-16)25-22(24-18)21-11-10-20(29-21)15-4-7-17(8-5-15)26(27)28/h4-13,23H,3H2,1-2H3,(H,24,25)
InChIKeySCOREPYBMWTHQD-UHFFFAOYSA-N
XLogP5.37
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine?
The IUPAC name of N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine (CID 58794221) is N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine.
What is the SMILES notation for N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine?
The canonical SMILES for N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine is C=C(NC(C)C)c1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1.
What is the InChIKey of N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine?
The InChIKey is SCOREPYBMWTHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13(2)23-14(3)16-6-9-18-19(12-16)25-22(24-18)21-11-10-20(29-21)15-4-7-17(8-5-15)26(27)28/h4-13,23H,3H2,1-2H3,(H,24,25).
What are the key properties of N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine?
N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine has a molecular weight of 388.43 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]ethenyl]propan-2-amine is sourced from PubChem (CID 58794221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).