2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

C21H19N5O3 — CID 3007931

IUPAC2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1
InChIInChI=1S/C21H19N5O3/c1-12(2)23-20(22)14-5-8-16-17(11-14)25-21(24-16)19-10-9-18(29-19)13-3-6-15(7-4-13)26(27)28/h3-12H,1-2H3,(H2,22,23)(H,24,25)
InChIKeyPEWSQBQTGZSGTG-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.51
Rot. Bonds5

About 2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 3007931) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
PubChem CID3007931
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1
InChIInChI=1S/C21H19N5O3/c1-12(2)23-20(22)14-5-8-16-17(11-14)25-21(24-16)19-10-9-18(29-19)13-3-6-15(7-4-13)26(27)28/h3-12H,1-2H3,(H2,22,23)(H,24,25)
InChIKeyPEWSQBQTGZSGTG-UHFFFAOYSA-N
XLogP4.51
TPSA123.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 3007931) is 2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1.
What is the InChIKey of 2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The InChIKey is PEWSQBQTGZSGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-12(2)23-20(22)14-5-8-16-17(11-14)25-21(24-16)19-10-9-18(29-19)13-3-6-15(7-4-13)26(27)28/h3-12H,1-2H3,(H2,22,23)(H,24,25).
What are the key properties of 2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 389.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 3007931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).