4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide

C24H20N4O4 — CID 52707158

IUPAC4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(COc2ccccc2)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O4/c29-24(20-9-10-22(23(14-20)28(30)31)27-12-11-25-17-27)26-15-18-5-4-6-19(13-18)16-32-21-7-2-1-3-8-21/h1-14,17H,15-16H2,(H,26,29)
InChIKeyHYFTUULCPRVTBC-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.29
Rot. Bonds8

About 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide

4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide (PubChem CID 52707158) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
PubChem CID52707158
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(COc2ccccc2)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O4/c29-24(20-9-10-22(23(14-20)28(30)31)27-12-11-25-17-27)26-15-18-5-4-6-19(13-18)16-32-21-7-2-1-3-8-21/h1-14,17H,15-16H2,(H,26,29)
InChIKeyHYFTUULCPRVTBC-UHFFFAOYSA-N
XLogP4.29
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
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-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 48501783
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 78769778
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 78869154
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide
CID 30378175
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39473460

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide (CID 52707158) is 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(COc2ccccc2)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide?
The InChIKey is HYFTUULCPRVTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c29-24(20-9-10-22(23(14-20)28(30)31)27-12-11-25-17-27)26-15-18-5-4-6-19(13-18)16-32-21-7-2-1-3-8-21/h1-14,17H,15-16H2,(H,26,29).
What are the key properties of 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide?
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide has a molecular weight of 428.45 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 52707158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).