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

C29H37N5O4 — CID 58118038

IUPAC5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C#N)c4)CC3)CC2)cc1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)22-4-9-25(10-5-22)32-14-16-33(17-15-32)28(35)20-38-26-11-6-23(7-12-26)31-24-8-13-27(34(36)37)21(18-24)19-30/h4-5,8-10,13,18,23,26,31H,6-7,11-12,14-17,20H2,1-3H3
InChIKeySVJHKXJKHCMTTJ-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.85
Rot. Bonds7

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

5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile (PubChem CID 58118038) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile
PubChem CID58118038
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C#N)c4)CC3)CC2)cc1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)22-4-9-25(10-5-22)32-14-16-33(17-15-32)28(35)20-38-26-11-6-23(7-12-26)31-24-8-13-27(34(36)37)21(18-24)19-30/h4-5,8-10,13,18,23,26,31H,6-7,11-12,14-17,20H2,1-3H3
InChIKeySVJHKXJKHCMTTJ-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 5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile (CID 58118038) is 5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile is CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C#N)c4)CC3)CC2)cc1.
What is the InChIKey of 5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile?
The InChIKey is SVJHKXJKHCMTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-29(2,3)22-4-9-25(10-5-22)32-14-16-33(17-15-32)28(35)20-38-26-11-6-23(7-12-26)31-24-8-13-27(34(36)37)21(18-24)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 5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile?
5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-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 5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 58118038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).