methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate

C17H22N4O4 — CID 75415501

IUPACmethyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCNc2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C17H22N4O4/c1-25-17(22)13-5-9-20(10-6-13)8-2-7-19-16-4-3-15(21(23)24)11-14(16)12-18/h3-4,11,13,19H,2,5-10H2,1H3
InChIKeyWCYSWJVGYGDGMD-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.15
Rot. Bonds7

About methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate

methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate (PubChem CID 75415501) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate
PubChem CID75415501
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namemethyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCNc2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C17H22N4O4/c1-25-17(22)13-5-9-20(10-6-13)8-2-7-19-16-4-3-15(21(23)24)11-14(16)12-18/h3-4,11,13,19H,2,5-10H2,1H3
InChIKeyWCYSWJVGYGDGMD-UHFFFAOYSA-N
XLogP2.15
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

beta-Alanine, N-(2-cyanoethyl)-N-(4-(2-(2-cyano-4-nitrophenyl)diazenyl)phenyl)-, methyl ester
CID 119715
Propanoic acid, 2-methyl-, 2-[(2-cyanoethyl)[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]amino]ethyl ester
CID 175459
5-Nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile
CID 17221332
2-((3-(4-Morpholinyl)propyl)amino)-5-nitrobenzonitrile
CID 7110571
5-nitro-2-piperazin-1-yl-benzonitrile TFA salt
CID 86629499
Fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate
CID 143559161
[4-[4-Nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
Methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 52744746
Ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-piperidinecarboxylate
CID 60563424
Ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate
CID 64578160
5-Nitro-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzonitrile
CID 4841097
1-(2-Cyano-4-nitrophenyl)piperidine-4-carboxylic acid
CID 8035467

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate (CID 75415501) is methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate is COC(=O)C1CCN(CCCNc2ccc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate?
The InChIKey is WCYSWJVGYGDGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-25-17(22)13-5-9-20(10-6-13)8-2-7-19-16-4-3-15(21(23)24)11-14(16)12-18/h3-4,11,13,19H,2,5-10H2,1H3.
What are the key properties of methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate?
methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate is sourced from PubChem (CID 75415501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).