N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide

C22H18N4O4 — CID 11567570

IUPACN-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIInChI=1S/C22H18N4O4/c27-21(13-6-15-4-2-1-3-5-15)23-17-9-7-16(8-10-17)22-24-19-12-11-18(26(29)30)14-20(19)25(22)28/h1-5,7-12,14,28H,6,13H2,(H,23,27)
InChIKeyUMDRNRSABWGPHU-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.42
Rot. Bonds6

About N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide

N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide (PubChem CID 11567570) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide
PubChem CID11567570
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIInChI=1S/C22H18N4O4/c27-21(13-6-15-4-2-1-3-5-15)23-17-9-7-16(8-10-17)22-24-19-12-11-18(26(29)30)14-20(19)25(22)28/h1-5,7-12,14,28H,6,13H2,(H,23,27)
InChIKeyUMDRNRSABWGPHU-UHFFFAOYSA-N
XLogP4.42
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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

4-hydroxy-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11718063
3-fluoro-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11589237
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11632703
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11523955
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587
N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
CID 17233528
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
CID 46945604

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide (CID 11567570) is N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1.
What is the InChIKey of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide?
The InChIKey is UMDRNRSABWGPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-21(13-6-15-4-2-1-3-5-15)23-17-9-7-16(8-10-17)22-24-19-12-11-18(26(29)30)14-20(19)25(22)28/h1-5,7-12,14,28H,6,13H2,(H,23,27).
What are the key properties of N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide?
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide has a molecular weight of 402.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 11567570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).