N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C24H21N5O3 — CID 3878951

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N5O3/c30-24(17-9-12-21(22(15-17)29(31)32)28-13-3-4-14-28)25-18-10-7-16(8-11-18)23-26-19-5-1-2-6-20(19)27-23/h1-2,5-12,15H,3-4,13-14H2,(H,25,30)(H,26,27)
InChIKeyNEQMUIDCJQYFQX-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.99
Rot. Bonds5

About N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 3878951) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID3878951
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N5O3/c30-24(17-9-12-21(22(15-17)29(31)32)28-13-3-4-14-28)25-18-10-7-16(8-11-18)23-26-19-5-1-2-6-20(19)27-23/h1-2,5-12,15H,3-4,13-14H2,(H,25,30)(H,26,27)
InChIKeyNEQMUIDCJQYFQX-UHFFFAOYSA-N
XLogP4.99
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.99
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-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 3878951) is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is NEQMUIDCJQYFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c30-24(17-9-12-21(22(15-17)29(31)32)28-13-3-4-14-28)25-18-10-7-16(8-11-18)23-26-19-5-1-2-6-20(19)27-23/h1-2,5-12,15H,3-4,13-14H2,(H,25,30)(H,26,27).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 427.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3878951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).