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

C27H37Cl2N3O — CID 25056323

IUPAC2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(CNCCc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H37Cl2N3O/c1-33-26-9-7-22(8-10-26)27(20-30-12-11-21-17-23(28)19-24(29)18-21)32-15-13-31(14-16-32)25-5-3-2-4-6-25/h7-10,17-19,25,27,30H,2-6,11-16,20H2,1H3
InChIKeyIVBOWJNCCCSGMB-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.83
Rot. Bonds9

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

2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 25056323) has the molecular formula C27H37Cl2N3O and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine
PubChem CID25056323
Molecular FormulaC27H37Cl2N3O
Molecular Weight490.52 g/mol
Exact Mass489.23
IUPAC Name2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(CNCCc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H37Cl2N3O/c1-33-26-9-7-22(8-10-26)27(20-30-12-11-21-17-23(28)19-24(29)18-21)32-15-13-31(14-16-32)25-5-3-2-4-6-25/h7-10,17-19,25,27,30H,2-6,11-16,20H2,1H3
InChIKeyIVBOWJNCCCSGMB-UHFFFAOYSA-N
XLogP5.83
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.83
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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Related Compounds

2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]ethanamine;2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)-N-(2-phenylethyl)ethanamine;1-(4-fluorophenyl)-3-[2-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]urea;2-(4-methoxyphenyl)-N-[2-(4-methylphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)ethanamine;molecular hydrogen
CID 159968000
1-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110825339
1-cyclohexyl-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 1446720
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
CID 173317143
1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine
CID 10299489
2-(4-chlorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40897308
2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-phenylphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methylphenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]ethanamine;molecular hydrogen
CID 161288981
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
CID 173317368
1-[2-chloro-1-(4-methoxyphenyl)ethyl]piperidine
CID 82088353
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60590059
N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 60590041
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine (CID 25056323) is 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine is COc1ccc(C(CNCCc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is IVBOWJNCCCSGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O/c1-33-26-9-7-22(8-10-26)27(20-30-12-11-21-17-23(28)19-24(29)18-21)32-15-13-31(14-16-32)25-5-3-2-4-6-25/h7-10,17-19,25,27,30H,2-6,11-16,20H2,1H3.
What are the key properties of 2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine?
2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 490.52 g/mol, XLogP of 5.83, 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-dichlorophenyl)ethyl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 25056323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).