3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile

C17H20N6O2 — CID 138042396

IUPAC3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESCCc1nccn1C1CCCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C17H20N6O2/c1-2-16-20-5-7-22(16)13-4-3-6-21(11-13)14-8-12(10-18)17(23(24)25)15(19)9-14/h5,7-9,13H,2-4,6,11,19H2,1H3
InChIKeyDXGJVEXGSOINRY-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.65
Rot. Bonds4

About 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile

3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 138042396) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile
PubChem CID138042396
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESCCc1nccn1C1CCCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C17H20N6O2/c1-2-16-20-5-7-22(16)13-4-3-6-21(11-13)14-8-12(10-18)17(23(24)25)15(19)9-14/h5,7-9,13H,2-4,6,11,19H2,1H3
InChIKeyDXGJVEXGSOINRY-UHFFFAOYSA-N
XLogP2.65
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile
CID 133457766
4-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 124883297
4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 133470476
4-ethyl-6-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-pyridin-4-ylpyrimidine
CID 133295037
2-[(1S)-1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
CID 137117551
(3S)-N-[(2R)-2-cyanopropyl]-3-(2-ethylimidazol-1-yl)-N-methylpiperidine-1-sulfonamide
CID 124734712
[4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-pyridinyl]methanol
CID 136568930
3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503836
ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457767
4-(2-ethylimidazol-1-yl)-1-methylazepane
CID 84734196
(1-aminocyclopropyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881342
(2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119881387

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile (CID 138042396) is 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile is CCc1nccn1C1CCCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C1.
What is the InChIKey of 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is DXGJVEXGSOINRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-2-16-20-5-7-22(16)13-4-3-6-21(11-13)14-8-12(10-18)17(23(24)25)15(19)9-14/h5,7-9,13H,2-4,6,11,19H2,1H3.
What are the key properties of 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile?
3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 340.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 138042396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).