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

C30H40N4O2 — CID 58118405

IUPAC2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)c(C#N)c1
InChIInChI=1S/C30H40N4O2/c1-22-5-14-28(23(19-22)20-31)32-25-8-12-27(13-9-25)36-21-29(35)34-17-15-33(16-18-34)26-10-6-24(7-11-26)30(2,3)4/h5-7,10-11,14,19,25,27,32H,8-9,12-13,15-18,21H2,1-4H3
InChIKeyVSJNXASMZSNXML-UHFFFAOYSA-N
MW488.68 g/mol
LogP5.25
Rot. Bonds6

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

2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile (PubChem CID 58118405) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile
PubChem CID58118405
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)c(C#N)c1
InChIInChI=1S/C30H40N4O2/c1-22-5-14-28(23(19-22)20-31)32-25-8-12-27(13-9-25)36-21-29(35)34-17-15-33(16-18-34)26-10-6-24(7-11-26)30(2,3)4/h5-7,10-11,14,19,25,27,32H,8-9,12-13,15-18,21H2,1-4H3
InChIKeyVSJNXASMZSNXML-UHFFFAOYSA-N
XLogP5.25
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylbenzonitrile?
The IUPAC name of 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile (CID 58118405) is 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile?
The canonical SMILES for 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)c(C#N)c1.
What is the InChIKey of 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile?
The InChIKey is VSJNXASMZSNXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-22-5-14-28(23(19-22)20-31)32-25-8-12-27(13-9-25)36-21-29(35)34-17-15-33(16-18-34)26-10-6-24(7-11-26)30(2,3)4/h5-7,10-11,14,19,25,27,32H,8-9,12-13,15-18,21H2,1-4H3.
What are the key properties of 2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile?
2-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-5-methylbenzonitrile has a molecular weight of 488.68 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylbenzonitrile is sourced from PubChem (CID 58118405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).