2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine

C26H35Cl2N3 — CID 25056324

IUPAC2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine
SMILESClc1cc(Cl)cc(CCNCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C26H35Cl2N3/c27-23-17-21(18-24(28)19-23)11-12-29-20-26(22-7-3-1-4-8-22)31-15-13-30(14-16-31)25-9-5-2-6-10-25/h1,3-4,7-8,17-19,25-26,29H,2,5-6,9-16,20H2
InChIKeyHUEWCRPAPGAMKE-UHFFFAOYSA-N
MW460.49 g/mol
LogP5.82
Rot. Bonds8

About 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine

2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine (PubChem CID 25056324) has the molecular formula C26H35Cl2N3 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine.

Molecular Properties

Compound Name2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine
PubChem CID25056324
Molecular FormulaC26H35Cl2N3
Molecular Weight460.49 g/mol
Exact Mass459.22
IUPAC Name2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine
SMILESClc1cc(Cl)cc(CCNCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C26H35Cl2N3/c27-23-17-21(18-24(28)19-23)11-12-29-20-26(22-7-3-1-4-8-22)31-15-13-30(14-16-31)25-9-5-2-6-10-25/h1,3-4,7-8,17-19,25-26,29H,2,5-6,9-16,20H2
InChIKeyHUEWCRPAPGAMKE-UHFFFAOYSA-N
XLogP5.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dichlorophenyl)ethyl]-2-phenylethanamine?
The IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine (CID 25056324) is 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine.
What is the SMILES notation for 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine?
The canonical SMILES for 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine is Clc1cc(Cl)cc(CCNCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)c1.
What is the InChIKey of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine?
The InChIKey is HUEWCRPAPGAMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3/c27-23-17-21(18-24(28)19-23)11-12-29-20-26(22-7-3-1-4-8-22)31-15-13-30(14-16-31)25-9-5-2-6-10-25/h1,3-4,7-8,17-19,25-26,29H,2,5-6,9-16,20H2.
What are the key properties of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine?
2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine has a molecular weight of 460.49 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine is sourced from PubChem (CID 25056324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).