4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide

C22H23N5O4 — CID 55890809

IUPAC4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H23N5O4/c1-4-22(2,3)25-21(29)15-5-8-17(9-6-15)24-20(28)16-7-10-18(19(13-16)27(30)31)26-12-11-23-14-26/h5-14H,4H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyHKBYXWVBSCMRDV-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.95
Rot. Bonds7

About 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide

4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide (PubChem CID 55890809) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
PubChem CID55890809
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H23N5O4/c1-4-22(2,3)25-21(29)15-5-8-17(9-6-15)24-20(28)16-7-10-18(19(13-16)27(30)31)26-12-11-23-14-26/h5-14H,4H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyHKBYXWVBSCMRDV-UHFFFAOYSA-N
XLogP3.95
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 52707198
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55581027
N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 58874521

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide (CID 55890809) is 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide is CCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide?
The InChIKey is HKBYXWVBSCMRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-4-22(2,3)25-21(29)15-5-8-17(9-6-15)24-20(28)16-7-10-18(19(13-16)27(30)31)26-12-11-23-14-26/h5-14H,4H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide?
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide has a molecular weight of 421.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 55890809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).