N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide

C22H18N4O3 — CID 3317291

IUPACN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
SMILESO=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O3/c27-22(16-9-6-10-17(14-16)26(28)29)25-20(13-15-7-2-1-3-8-15)21-23-18-11-4-5-12-19(18)24-21/h1-12,14,20H,13H2,(H,23,24)(H,25,27)
InChIKeyBKCXNRAQBXZAPS-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.18
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide (PubChem CID 3317291) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
PubChem CID3317291
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
SMILESO=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O3/c27-22(16-9-6-10-17(14-16)26(28)29)25-20(13-15-7-2-1-3-8-15)21-23-18-11-4-5-12-19(18)24-21/h1-12,14,20H,13H2,(H,23,24)(H,25,27)
InChIKeyBKCXNRAQBXZAPS-UHFFFAOYSA-N
XLogP4.18
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide (CID 3317291) is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide is O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide?
The InChIKey is BKCXNRAQBXZAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-22(16-9-6-10-17(14-16)26(28)29)25-20(13-15-7-2-1-3-8-15)21-23-18-11-4-5-12-19(18)24-21/h1-12,14,20H,13H2,(H,23,24)(H,25,27).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide?
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide has a molecular weight of 386.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide is sourced from PubChem (CID 3317291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).