4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

C20H18N4O3 — CID 5000431

IUPAC4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESO=C(NC1CCCc2ccccc21)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O3/c25-20(22-17-7-3-5-14-4-1-2-6-16(14)17)15-8-9-18(19(12-15)24(26)27)23-11-10-21-13-23/h1-2,4,6,8-13,17H,3,5,7H2,(H,22,25)
InChIKeyUFXSJJPFLXUQGK-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.59
Rot. Bonds4

About 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (PubChem CID 5000431) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
PubChem CID5000431
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESO=C(NC1CCCc2ccccc21)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O3/c25-20(22-17-7-3-5-14-4-1-2-6-16(14)17)15-8-9-18(19(12-15)24(26)27)23-11-10-21-13-23/h1-2,4,6,8-13,17H,3,5,7H2,(H,22,25)
InChIKeyUFXSJJPFLXUQGK-UHFFFAOYSA-N
XLogP3.59
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.59
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

3-nitro-4-piperidin-1-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891549
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CID 7550785
4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891552
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide
CID 124735430
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 55458056
4-amino-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 42925944
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
1-[(2-imidazol-1-ylphenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 60580591

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The IUPAC name of 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (CID 5000431) is 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.
What is the SMILES notation for 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The canonical SMILES for 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is O=C(NC1CCCc2ccccc21)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The InChIKey is UFXSJJPFLXUQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-20(22-17-7-3-5-14-4-1-2-6-16(14)17)15-8-9-18(19(12-15)24(26)27)23-11-10-21-13-23/h1-2,4,6,8-13,17H,3,5,7H2,(H,22,25).
What are the key properties of 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide has a molecular weight of 362.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is sourced from PubChem (CID 5000431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).