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

5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile
CID 139017550
methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate
CID 75415750
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
2-(2-cyano-4-nitroanilino)-N-(cyclopropylmethyl)acetamide
CID 133441782
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157

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).