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

C28H35N5O4 — CID 58118220

IUPAC2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N
InChIInChI=1S/C28H35N5O4/c1-19-15-24(4-3-21(19)17-29)30-22-5-8-26(9-6-22)37-18-28(34)32-13-11-23(12-14-32)31-25-7-10-27(33(35)36)20(2)16-25/h3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3
InChIKeyOTBWRWHJOBMBLG-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.93
Rot. Bonds8

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

2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 58118220) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
PubChem CID58118220
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N
InChIInChI=1S/C28H35N5O4/c1-19-15-24(4-3-21(19)17-29)30-22-5-8-26(9-6-22)37-18-28(34)32-13-11-23(12-14-32)31-25-7-10-27(33(35)36)20(2)16-25/h3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3
InChIKeyOTBWRWHJOBMBLG-UHFFFAOYSA-N
XLogP4.93
TPSA120.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (CID 58118220) is 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is OTBWRWHJOBMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-19-15-24(4-3-21(19)17-29)30-22-5-8-26(9-6-22)37-18-28(34)32-13-11-23(12-14-32)31-25-7-10-27(33(35)36)20(2)16-25/h3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3.
What are the key properties of 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 505.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 58118220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).