4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide

C21H23ClN6O3 — CID 133344893

IUPAC4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23ClN6O3/c1-23-21(29)15-3-5-18(19(11-15)28(30)31)26-8-2-7-25(9-10-26)13-17-14-27-12-16(22)4-6-20(27)24-17/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,23,29)
InChIKeyJIFFKDUGXWCJDH-UHFFFAOYSA-N
MW442.91 g/mol
LogP2.97
Rot. Bonds5

About 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide

4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide (PubChem CID 133344893) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide
PubChem CID133344893
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23ClN6O3/c1-23-21(29)15-3-5-18(19(11-15)28(30)31)26-8-2-7-25(9-10-26)13-17-14-27-12-16(22)4-6-20(27)24-17/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,23,29)
InChIKeyJIFFKDUGXWCJDH-UHFFFAOYSA-N
XLogP2.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
CID 133272989
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55976892
6-chloro-2-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133405075
4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30019503
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
2-chloro-1-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 166403975
6-chloro-2-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
CID 87015597
4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
CID 133481095
6-chloro-2-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133485271
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17314208

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide (CID 133344893) is 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide?
The InChIKey is JIFFKDUGXWCJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-23-21(29)15-3-5-18(19(11-15)28(30)31)26-8-2-7-25(9-10-26)13-17-14-27-12-16(22)4-6-20(27)24-17/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,23,29).
What are the key properties of 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide?
4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 442.91 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133344893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).