N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide

C21H23N5O4 — CID 40716543

IUPACN-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1nc2ccccc2n1CCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H23N5O4/c1-15-23-18-4-2-3-5-20(18)25(15)9-8-22-21(27)17-14-16(26(28)29)6-7-19(17)24-10-12-30-13-11-24/h2-7,14H,8-13H2,1H3,(H,22,27)
InChIKeyOCOUPOAZBMDXHN-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.52
Rot. Bonds6

About N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 40716543) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID40716543
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1nc2ccccc2n1CCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H23N5O4/c1-15-23-18-4-2-3-5-20(18)25(15)9-8-22-21(27)17-14-16(26(28)29)6-7-19(17)24-10-12-30-13-11-24/h2-7,14H,8-13H2,1H3,(H,22,27)
InChIKeyOCOUPOAZBMDXHN-UHFFFAOYSA-N
XLogP2.52
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 40716543) is N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide is Cc1nc2ccccc2n1CCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is OCOUPOAZBMDXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-15-23-18-4-2-3-5-20(18)25(15)9-8-22-21(27)17-14-16(26(28)29)6-7-19(17)24-10-12-30-13-11-24/h2-7,14H,8-13H2,1H3,(H,22,27).
What are the key properties of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 409.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 40716543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).