1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

C21H22N4O4 — CID 133341521

IUPAC1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H22N4O4/c1-29-18-5-2-15(3-6-18)14-23-21(26)17-8-10-24(11-9-17)19-7-4-16(13-22)12-20(19)25(27)28/h2-7,12,17H,8-11,14H2,1H3,(H,23,26)
InChIKeyIGSRGLVBLSEQQW-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.01
Rot. Bonds6

About 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 133341521) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID133341521
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H22N4O4/c1-29-18-5-2-15(3-6-18)14-23-21(26)17-8-10-24(11-9-17)19-7-4-16(13-22)12-20(19)25(27)28/h2-7,12,17H,8-11,14H2,1H3,(H,23,26)
InChIKeyIGSRGLVBLSEQQW-UHFFFAOYSA-N
XLogP3.01
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.01
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-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192
N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25354339
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
1-(4-cyanophenyl)sulfonyl-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-4-carboxamide
CID 41287615
1-(5-cyanopyrazin-2-yl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133485103
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55812319
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 55501451
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
[4-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]methanol
CID 56806213

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 133341521) is 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is IGSRGLVBLSEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-29-18-5-2-15(3-6-18)14-23-21(26)17-8-10-24(11-9-17)19-7-4-16(13-22)12-20(19)25(27)28/h2-7,12,17H,8-11,14H2,1H3,(H,23,26).
What are the key properties of 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 133341521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).