2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine

C29H43N3O — CID 10003872

IUPAC2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(CNCCc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C29H43N3O/c1-23-19-24(2)21-25(20-23)13-14-30-22-29(26-9-11-28(33-3)12-10-26)32-17-15-31(16-18-32)27-7-5-4-6-8-27/h9-12,19-21,27,29-30H,4-8,13-18,22H2,1-3H3
InChIKeyXAIQPFDJGIZCFB-UHFFFAOYSA-N
MW449.68 g/mol
LogP5.14
Rot. Bonds9

About 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine

2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 10003872) has the molecular formula C29H43N3O and a molecular weight of 449.68 g/mol. Its IUPAC name is 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine
PubChem CID10003872
Molecular FormulaC29H43N3O
Molecular Weight449.68 g/mol
Exact Mass449.34
IUPAC Name2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(CNCCc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C29H43N3O/c1-23-19-24(2)21-25(20-23)13-14-30-22-29(26-9-11-28(33-3)12-10-26)32-17-15-31(16-18-32)27-7-5-4-6-8-27/h9-12,19-21,27,29-30H,4-8,13-18,22H2,1-3H3
InChIKeyXAIQPFDJGIZCFB-UHFFFAOYSA-N
XLogP5.14
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine (CID 10003872) is 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine is COc1ccc(C(CNCCc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is XAIQPFDJGIZCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O/c1-23-19-24(2)21-25(20-23)13-14-30-22-29(26-9-11-28(33-3)12-10-26)32-17-15-31(16-18-32)27-7-5-4-6-8-27/h9-12,19-21,27,29-30H,4-8,13-18,22H2,1-3H3.
What are the key properties of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine?
2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 449.68 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 10003872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).