4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline

C17H27N3O — CID 58608385

IUPAC4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
SMILESCOc1cc(N2CCN(C3CCCCC3)CC2)ccc1N
InChIInChI=1S/C17H27N3O/c1-21-17-13-15(7-8-16(17)18)20-11-9-19(10-12-20)14-5-3-2-4-6-14/h7-8,13-14H,2-6,9-12,18H2,1H3
InChIKeyNNWVGGLRZIIBQT-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.73
Rot. Bonds3

About 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline

4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline (PubChem CID 58608385) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
PubChem CID58608385
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
SMILESCOc1cc(N2CCN(C3CCCCC3)CC2)ccc1N
InChIInChI=1S/C17H27N3O/c1-21-17-13-15(7-8-16(17)18)20-11-9-19(10-12-20)14-5-3-2-4-6-14/h7-8,13-14H,2-6,9-12,18H2,1H3
InChIKeyNNWVGGLRZIIBQT-UHFFFAOYSA-N
XLogP2.73
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline?
The IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline (CID 58608385) is 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline.
What is the SMILES notation for 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline?
The canonical SMILES for 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline is COc1cc(N2CCN(C3CCCCC3)CC2)ccc1N.
What is the InChIKey of 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline?
The InChIKey is NNWVGGLRZIIBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-21-17-13-15(7-8-16(17)18)20-11-9-19(10-12-20)14-5-3-2-4-6-14/h7-8,13-14H,2-6,9-12,18H2,1H3.
What are the key properties of 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline?
4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline has a molecular weight of 289.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline is sourced from PubChem (CID 58608385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).