N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide

C21H23N3O3 — CID 143806198

IUPACN-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
SMILESC=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1C(=O)NC
InChIInChI=1S/C21H23N3O3/c1-15(17-8-4-5-9-18(17)21(25)22-2)16-10-11-19(20(14-16)24(26)27)23-12-6-3-7-13-23/h4-5,8-11,14H,1,3,6-7,12-13H2,2H3,(H,22,25)
InChIKeyRPTDOFYZWKSDHK-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.01
Rot. Bonds5

About N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide

N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide (PubChem CID 143806198) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide.

Molecular Properties

Compound NameN-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
PubChem CID143806198
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
SMILESC=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1C(=O)NC
InChIInChI=1S/C21H23N3O3/c1-15(17-8-4-5-9-18(17)21(25)22-2)16-10-11-19(20(14-16)24(26)27)23-12-6-3-7-13-23/h4-5,8-11,14H,1,3,6-7,12-13H2,2H3,(H,22,25)
InChIKeyRPTDOFYZWKSDHK-UHFFFAOYSA-N
XLogP4.01
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

N-methyl-2-[1-(3-nitro-4-thiomorpholin-4-ylphenyl)ethenyl]benzamide
CID 143806162
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
2-[1-[4-(azepan-1-yl)-3-(trifluoromethylsulfonylamino)phenyl]ethenyl]-N-methylbenzamide
CID 143806168
2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
CID 143209121
N'-(2-hydroxybenzoyl)-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 27694002
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide?
The IUPAC name of N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide (CID 143806198) is N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide.
What is the SMILES notation for N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide?
The canonical SMILES for N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide is C=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1C(=O)NC.
What is the InChIKey of N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide?
The InChIKey is RPTDOFYZWKSDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15(17-8-4-5-9-18(17)21(25)22-2)16-10-11-19(20(14-16)24(26)27)23-12-6-3-7-13-23/h4-5,8-11,14H,1,3,6-7,12-13H2,2H3,(H,22,25).
What are the key properties of N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide?
N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide has a molecular weight of 365.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide is sourced from PubChem (CID 143806198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).