N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide

C20H21N5O4 — CID 11983295

IUPACN-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
InChIKeyQTCFYQHZJIIHBS-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.53
Rot. Bonds6

About N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide

N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide (PubChem CID 11983295) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide
PubChem CID11983295
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC NameN-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
InChIKeyQTCFYQHZJIIHBS-UHFFFAOYSA-N
XLogP2.53
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.53
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-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide (CID 11983295) is N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide?
The InChIKey is QTCFYQHZJIIHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26).
What are the key properties of N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide?
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide has a molecular weight of 395.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 11983295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).