4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide

C20H19N5O5 — CID 48501783

IUPAC4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)CNC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19N5O5/c1-30-16-5-2-14(3-6-16)11-22-19(26)12-23-20(27)15-4-7-17(18(10-15)25(28)29)24-9-8-21-13-24/h2-10,13H,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyWFFZSOXJKXQMGH-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.84
Rot. Bonds8

About 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide

4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 48501783) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID48501783
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)CNC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19N5O5/c1-30-16-5-2-14(3-6-16)11-22-19(26)12-23-20(27)15-4-7-17(18(10-15)25(28)29)24-9-8-21-13-24/h2-10,13H,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyWFFZSOXJKXQMGH-UHFFFAOYSA-N
XLogP1.84
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
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-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 48501783) is 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide is COc1ccc(CNC(=O)CNC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is WFFZSOXJKXQMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-30-16-5-2-14(3-6-16)11-22-19(26)12-23-20(27)15-4-7-17(18(10-15)25(28)29)24-9-8-21-13-24/h2-10,13H,11-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide?
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 409.40 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 48501783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).