4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile

C16H20N4O3 — CID 133285543

IUPAC4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1[N+](=O)[O-])C(=O)N1CCCCC1C
InChIInChI=1S/C16H20N4O3/c1-11-5-3-4-8-19(11)16(21)12(2)18-14-7-6-13(10-17)9-15(14)20(22)23/h6-7,9,11-12,18H,3-5,8H2,1-2H3
InChIKeyVWWSLLHEMYQWMK-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.67
Rot. Bonds4

About 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile

4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile (PubChem CID 133285543) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile
PubChem CID133285543
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1[N+](=O)[O-])C(=O)N1CCCCC1C
InChIInChI=1S/C16H20N4O3/c1-11-5-3-4-8-19(11)16(21)12(2)18-14-7-6-13(10-17)9-15(14)20(22)23/h6-7,9,11-12,18H,3-5,8H2,1-2H3
InChIKeyVWWSLLHEMYQWMK-UHFFFAOYSA-N
XLogP2.67
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795882
(2R)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795883
2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one
CID 133343540
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one
CID 133437098
3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 95149605
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
N-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-(4-nitrophenoxy)acetamide
CID 95272265
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile
CID 60505867
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile (CID 133285543) is 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile is CC(Nc1ccc(C#N)cc1[N+](=O)[O-])C(=O)N1CCCCC1C.
What is the InChIKey of 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile?
The InChIKey is VWWSLLHEMYQWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-5-3-4-8-19(11)16(21)12(2)18-14-7-6-13(10-17)9-15(14)20(22)23/h6-7,9,11-12,18H,3-5,8H2,1-2H3.
What are the key properties of 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile?
4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile has a molecular weight of 316.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 133285543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).