N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide

C22H25N3O6 — CID 55639880

IUPACN-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C22H25N3O6/c1-14-15(8-7-9-18(14)25(28)29)21(26)23-17-13-20(31-3)19(30-2)12-16(17)22(27)24-10-5-4-6-11-24/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,23,26)
InChIKeyGBDGWEXPIUKAFQ-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.80
Rot. Bonds6

About N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide

N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 55639880) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID55639880
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC NameN-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C22H25N3O6/c1-14-15(8-7-9-18(14)25(28)29)21(26)23-17-13-20(31-3)19(30-2)12-16(17)22(27)24-10-5-4-6-11-24/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,23,26)
InChIKeyGBDGWEXPIUKAFQ-UHFFFAOYSA-N
XLogP3.80
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
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-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
CID 55639792
5-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 120620884
ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311396
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 55639759
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
4-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
CID 55776443
2-methyl-3-nitro-N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]benzamide
CID 43903884
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55761059
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119711915
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-propan-2-ylsulfonylbenzamide
CID 55761058

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide (CID 55639880) is N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide is COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)c(C(=O)N2CCCCC2)cc1OC.
What is the InChIKey of N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is GBDGWEXPIUKAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-14-15(8-7-9-18(14)25(28)29)21(26)23-17-13-20(31-3)19(30-2)12-16(17)22(27)24-10-5-4-6-11-24/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,23,26).
What are the key properties of N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide?
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 427.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 55639880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).