N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide

C18H16N4O3 — CID 53491108

IUPACN-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C18H16N4O3/c23-18(19-10-14-4-2-1-3-5-14)17-12-21(13-20-17)11-15-6-8-16(9-7-15)22(24)25/h1-9,12-13H,10-11H2,(H,19,23)
InChIKeyWEBWPAPOXXSVFZ-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.77
Rot. Bonds6

About N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide

N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide (PubChem CID 53491108) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide
PubChem CID53491108
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C18H16N4O3/c23-18(19-10-14-4-2-1-3-5-14)17-12-21(13-20-17)11-15-6-8-16(9-7-15)22(24)25/h1-9,12-13H,10-11H2,(H,19,23)
InChIKeyWEBWPAPOXXSVFZ-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

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
6-chloro-N-[(4-nitrophenyl)methyl]pyridine-2-carboxamide
CID 24903452
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
6-amino-N-[(4-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62239653
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-1-(4-methylphenyl)imidazole-4-carboxamide
CID 100825109
1-(1-benzylimidazol-4-yl)propan-1-one
CID 167005039
2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-(4-nitrophenoxy)acetamide
CID 34906740
2-fluoro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 107358761

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide (CID 53491108) is N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide is O=C(NCc1ccccc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is WEBWPAPOXXSVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(19-10-14-4-2-1-3-5-14)17-12-21(13-20-17)11-15-6-8-16(9-7-15)22(24)25/h1-9,12-13H,10-11H2,(H,19,23).
What are the key properties of N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide?
N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide 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-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 53491108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).