2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

C27H34N4O2 — CID 58118403

IUPAC2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C#N)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34N4O2/c1-20-3-9-25(10-4-20)30-13-15-31(16-14-30)27(32)19-33-26-11-7-23(8-12-26)29-24-6-5-21(2)22(17-24)18-28/h3-6,9-10,17,23,26,29H,7-8,11-16,19H2,1-2H3
InChIKeyWQEHFLLZBTYPFX-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.26
Rot. Bonds6

About 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 58118403) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
PubChem CID58118403
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C#N)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34N4O2/c1-20-3-9-25(10-4-20)30-13-15-31(16-14-30)27(32)19-33-26-11-7-23(8-12-26)29-24-6-5-21(2)22(17-24)18-28/h3-6,9-10,17,23,26,29H,7-8,11-16,19H2,1-2H3
InChIKeyWQEHFLLZBTYPFX-UHFFFAOYSA-N
XLogP4.26
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (CID 58118403) is 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C#N)c4)CC3)CC2)cc1.
What is the InChIKey of 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is WQEHFLLZBTYPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-20-3-9-25(10-4-20)30-13-15-31(16-14-30)27(32)19-33-26-11-7-23(8-12-26)29-24-6-5-21(2)22(17-24)18-28/h3-6,9-10,17,23,26,29H,7-8,11-16,19H2,1-2H3.
What are the key properties of 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 446.60 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 58118403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).