N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide

C22H22N6O3 — CID 46263429

IUPACN-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide
SMILESCCCn1c(Cn2ccnc2C)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C22H22N6O3/c1-3-11-27-20-9-8-16(24-22(29)17-6-4-5-7-19(17)28(30)31)13-18(20)25-21(27)14-26-12-10-23-15(26)2/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,29)
InChIKeyOFDIHDNLNNNDJB-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.16
Rot. Bonds7

About N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide

N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide (PubChem CID 46263429) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide
PubChem CID46263429
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide
SMILESCCCn1c(Cn2ccnc2C)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C22H22N6O3/c1-3-11-27-20-9-8-16(24-22(29)17-6-4-5-7-19(17)28(30)31)13-18(20)25-21(27)14-26-12-10-23-15(26)2/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,29)
InChIKeyOFDIHDNLNNNDJB-UHFFFAOYSA-N
XLogP4.16
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide?
The IUPAC name of N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide (CID 46263429) is N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide?
The canonical SMILES for N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide is CCCn1c(Cn2ccnc2C)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide?
The InChIKey is OFDIHDNLNNNDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-3-11-27-20-9-8-16(24-22(29)17-6-4-5-7-19(17)28(30)31)13-18(20)25-21(27)14-26-12-10-23-15(26)2/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,29).
What are the key properties of N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide?
N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide has a molecular weight of 418.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide is sourced from PubChem (CID 46263429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).