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

C21H21N5O3 — CID 58782313

IUPAC1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine
SMILESCC(C)NC(N)c1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1
InChIInChI=1S/C21H21N5O3/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/h3-12,20,23H,22H2,1-2H3,(H,24,25)
InChIKeyZVJRSUNJJCKFPT-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.35
Rot. Bonds6

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

1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine (PubChem CID 58782313) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine.

Molecular Properties

Compound Name1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine
PubChem CID58782313
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine
SMILESCC(C)NC(N)c1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1
InChIInChI=1S/C21H21N5O3/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/h3-12,20,23H,22H2,1-2H3,(H,24,25)
InChIKeyZVJRSUNJJCKFPT-UHFFFAOYSA-N
XLogP4.35
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine?
The IUPAC name of 1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine (CID 58782313) is 1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine.
What is the SMILES notation for 1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine?
The canonical SMILES for 1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine is CC(C)NC(N)c1ccc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)[nH]c2c1.
What is the InChIKey of 1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine?
The InChIKey is ZVJRSUNJJCKFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/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/h3-12,20,23H,22H2,1-2H3,(H,24,25).
What are the key properties of 1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine?
1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine has a molecular weight of 391.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazol-5-yl]-N'-propan-2-ylmethanediamine is sourced from PubChem (CID 58782313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).