4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide

C20H20N4O5 — CID 55801435

IUPAC4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
SMILESCOCCOc1cccc(CNC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20N4O5/c1-28-9-10-29-17-4-2-3-15(11-17)13-22-20(25)16-5-6-18(19(12-16)24(26)27)23-8-7-21-14-23/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,25)
InChIKeyIQGWADOVIMVQBF-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.74
Rot. Bonds9

About 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide

4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide (PubChem CID 55801435) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
PubChem CID55801435
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
SMILESCOCCOc1cccc(CNC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H20N4O5/c1-28-9-10-29-17-4-2-3-15(11-17)13-22-20(25)16-5-6-18(19(12-16)24(26)27)23-8-7-21-14-23/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,25)
InChIKeyIQGWADOVIMVQBF-UHFFFAOYSA-N
XLogP2.74
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
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-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 55801473
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 142337904
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348205

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide (CID 55801435) is 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide is COCCOc1cccc(CNC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is IQGWADOVIMVQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-28-9-10-29-17-4-2-3-15(11-17)13-22-20(25)16-5-6-18(19(12-16)24(26)27)23-8-7-21-14-23/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,25).
What are the key properties of 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide?
4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 396.40 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 55801435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).