2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

C31H41N5O5 — CID 58118275

IUPAC2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(OCC(C)C)c4)CC3)CC2)ccc1C#N
InChIInChI=1S/C31H41N5O5/c1-21(2)19-41-30-17-27(8-11-29(30)36(38)39)34-25-12-14-35(15-13-25)31(37)20-40-28-9-6-24(7-10-28)33-26-5-4-23(18-32)22(3)16-26/h4-5,8,11,16-17,21,24-25,28,33-34H,6-7,9-10,12-15,19-20H2,1-3H3
InChIKeyLIXTXNIXWVBXTL-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.65
Rot. Bonds11

About 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 58118275) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
PubChem CID58118275
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(OCC(C)C)c4)CC3)CC2)ccc1C#N
InChIInChI=1S/C31H41N5O5/c1-21(2)19-41-30-17-27(8-11-29(30)36(38)39)34-25-12-14-35(15-13-25)31(37)20-40-28-9-6-24(7-10-28)33-26-5-4-23(18-32)22(3)16-26/h4-5,8,11,16-17,21,24-25,28,33-34H,6-7,9-10,12-15,19-20H2,1-3H3
InChIKeyLIXTXNIXWVBXTL-UHFFFAOYSA-N
XLogP5.65
TPSA129.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (CID 58118275) is 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(OCC(C)C)c4)CC3)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is LIXTXNIXWVBXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-21(2)19-41-30-17-27(8-11-29(30)36(38)39)34-25-12-14-35(15-13-25)31(37)20-40-28-9-6-24(7-10-28)33-26-5-4-23(18-32)22(3)16-26/h4-5,8,11,16-17,21,24-25,28,33-34H,6-7,9-10,12-15,19-20H2,1-3H3.
What are the key properties of 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 563.70 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 58118275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).