N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide

C20H18ClN5O4 — CID 52699656

IUPACN-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClN5O4/c1-2-7-23-20(28)15-5-4-14(21)11-16(15)24-19(27)13-3-6-17(18(10-13)26(29)30)25-9-8-22-12-25/h3-6,8-12H,2,7H2,1H3,(H,23,28)(H,24,27)
InChIKeyUZPUJPVZLUMNHQ-UHFFFAOYSA-N
MW427.85 g/mol
LogP3.83
Rot. Bonds7

About N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 52699656) has the molecular formula C20H18ClN5O4 and a molecular weight of 427.85 g/mol. Its IUPAC name is N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID52699656
Molecular FormulaC20H18ClN5O4
Molecular Weight427.85 g/mol
Exact Mass427.10
IUPAC NameN-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClN5O4/c1-2-7-23-20(28)15-5-4-14(21)11-16(15)24-19(27)13-3-6-17(18(10-13)26(29)30)25-9-8-22-12-25/h3-6,8-12H,2,7H2,1H3,(H,23,28)(H,24,27)
InChIKeyUZPUJPVZLUMNHQ-UHFFFAOYSA-N
XLogP3.83
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-(4-chloro-2-methoxy-5-methylphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39044462
3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide
CID 46454270
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 52707198

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 52699656) is N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide is CCCNC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is UZPUJPVZLUMNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4/c1-2-7-23-20(28)15-5-4-14(21)11-16(15)24-19(27)13-3-6-17(18(10-13)26(29)30)25-9-8-22-12-25/h3-6,8-12H,2,7H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 427.85 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 52699656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).