N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide

C14H16N4O3 — CID 2843385

IUPACN-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-11-3-4-12(9-13(11)18(20)21)14(19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10H,2,5,7H2,1H3,(H,16,19)
InChIKeyGVZYMFAHTPLKOQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.92
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide

N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide (PubChem CID 2843385) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide
PubChem CID2843385
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-11-3-4-12(9-13(11)18(20)21)14(19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10H,2,5,7H2,1H3,(H,16,19)
InChIKeyGVZYMFAHTPLKOQ-UHFFFAOYSA-N
XLogP1.92
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(methylthio)-1-(2-nitrobenzoyl)-1H-imidazole
CID 696705
4-((3-(1H-imidazol-1-yl)propyl)amino)-1-ethyl-3-nitroquinolin-2(1H)-one
CID 3517082
N-(3-acetylphenyl)-3-(1H-imidazol-1-yl)butanamide
CID 24761534
3-[3-(1H-imidazol-1-yl)propyl]-2-methyl-4(3H)-quinazolinone
CID 742176
5-(Aziridin-1-yl)-n-[2-(imidazol-1-yl)ethyl]-2,4-dinitrobenzamide
CID 11279428
2-Amino-N-(3-imidazol-1-yl-butyl)-5-methyl-benzamide
CID 13952764
3-benzamido-4-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)phenyl]benzamide
CID 99506096
2-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 662097
N-[1-(3-Imidazol-1-yl-propylcarbamoyl)-2-phenyl-vinyl]-benzamide
CID 2872941
N-[2-(4-Fluoro-phenyl)-1-(3-imidazol-1-yl-propylcarbamoyl)-vinyl]-4-methyl-benzamide
CID 2874409
N-[3-(1H-imidazol-1-yl)propyl]-4-(pentanoylamino)benzamide
CID 2957684
N-{4-[N-(3-imidazolylpropyl)carbamoyl]phenyl}propanamide
CID 2986294

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide (CID 2843385) is N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCCn2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide?
The InChIKey is GVZYMFAHTPLKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-11-3-4-12(9-13(11)18(20)21)14(19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10H,2,5,7H2,1H3,(H,16,19).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide?
N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide has a molecular weight of 288.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 2843385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).