N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide

C18H16N4O3 — CID 37426924

IUPACN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1ccc(Cn2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O3/c23-18(16-5-7-17(8-6-16)22(24)25)20-11-14-1-3-15(4-2-14)12-21-10-9-19-13-21/h1-10,13H,11-12H2,(H,20,23)
InChIKeyDGJSWIFRUGQLLO-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.77
Rot. Bonds6

About N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide (PubChem CID 37426924) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
PubChem CID37426924
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1ccc(Cn2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O3/c23-18(16-5-7-17(8-6-16)22(24)25)20-11-14-1-3-15(4-2-14)12-21-10-9-19-13-21/h1-10,13H,11-12H2,(H,20,23)
InChIKeyDGJSWIFRUGQLLO-UHFFFAOYSA-N
XLogP2.77
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
CID 37426793
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-(4-nitrophenoxy)acetamide
CID 34906740
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 43918036
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 35859922
4-(dimethylsulfamoyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 34906685
N-[[4-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 37424907
4-butoxy-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 35859104
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine
CID 97229964
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 37424935
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55476393
4-(imidazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 43921854

Frequently Asked Questions

What is the IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide (CID 37426924) is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide is O=C(NCc1ccc(Cn2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide?
The InChIKey is DGJSWIFRUGQLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(16-5-7-17(8-6-16)22(24)25)20-11-14-1-3-15(4-2-14)12-21-10-9-19-13-21/h1-10,13H,11-12H2,(H,20,23).
What are the key properties of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide?
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide has a molecular weight of 336.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 37426924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).