2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile

C29H37N5O4 — CID 58118245

IUPAC2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])cc4C#N)CC3)CC2)cc1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)22-4-8-24(9-5-22)32-14-16-33(17-15-32)28(35)20-38-26-11-6-23(7-12-26)31-27-13-10-25(34(36)37)18-21(27)19-30/h4-5,8-10,13,18,23,26,31H,6-7,11-12,14-17,20H2,1-3H3
InChIKeyFGXMYZRDAVBSCR-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.85
Rot. Bonds7

About 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile

2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile (PubChem CID 58118245) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile
PubChem CID58118245
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])cc4C#N)CC3)CC2)cc1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)22-4-8-24(9-5-22)32-14-16-33(17-15-32)28(35)20-38-26-11-6-23(7-12-26)31-27-13-10-25(34(36)37)18-21(27)19-30/h4-5,8-10,13,18,23,26,31H,6-7,11-12,14-17,20H2,1-3H3
InChIKeyFGXMYZRDAVBSCR-UHFFFAOYSA-N
XLogP4.85
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
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-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile (CID 58118245) is 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile is CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])cc4C#N)CC3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile?
The InChIKey is FGXMYZRDAVBSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-29(2,3)22-4-8-24(9-5-22)32-14-16-33(17-15-32)28(35)20-38-26-11-6-23(7-12-26)31-27-13-10-25(34(36)37)18-21(27)19-30/h4-5,8-10,13,18,23,26,31H,6-7,11-12,14-17,20H2,1-3H3.
What are the key properties of 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile?
2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile has a molecular weight of 519.65 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 58118245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).