(2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine

C30H51N3O — CID 69220121

IUPAC(2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine
SMILESCCCCN1CCN(c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2C2CCC(CC)(CC)CC2)CC1
InChIInChI=1S/C30H51N3O/c1-6-9-16-31-17-19-32(20-18-31)29-11-10-27(33-22-24(4)34-25(5)23-33)21-28(29)26-12-14-30(7-2,8-3)15-13-26/h10-11,21,24-26H,6-9,12-20,22-23H2,1-5H3/t24-,25+
InChIKeyDWVIZNHTCIIHSY-PLQXJYEYSA-N
MW469.76 g/mol
LogP6.69
Rot. Bonds8

About (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine

(2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine (PubChem CID 69220121) has the molecular formula C30H51N3O and a molecular weight of 469.76 g/mol. Its IUPAC name is (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine
PubChem CID69220121
Molecular FormulaC30H51N3O
Molecular Weight469.76 g/mol
Exact Mass469.40
IUPAC Name(2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine
SMILESCCCCN1CCN(c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2C2CCC(CC)(CC)CC2)CC1
InChIInChI=1S/C30H51N3O/c1-6-9-16-31-17-19-32(20-18-31)29-11-10-27(33-22-24(4)34-25(5)23-33)21-28(29)26-12-14-30(7-2,8-3)15-13-26/h10-11,21,24-26H,6-9,12-20,22-23H2,1-5H3/t24-,25+
InChIKeyDWVIZNHTCIIHSY-PLQXJYEYSA-N
XLogP6.69
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.76
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine with MolForge

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Related Compounds

4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine
CID 69220213
4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]morpholine
CID 23141587
2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride
CID 23142152
(2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine
CID 69218840
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine
CID 23142252
1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]piperazine;methoxymethane
CID 143370096
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23142251
4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride
CID 23141950
2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine
CID 23142147
1-butyl-4-[2-(4,4-diethylcyclohexyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]piperazine;hydrochloride
CID 68975190
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141550
1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
CID 23142123

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine (CID 69220121) is (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine is CCCCN1CCN(c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2C2CCC(CC)(CC)CC2)CC1.
What is the InChIKey of (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine?
The InChIKey is DWVIZNHTCIIHSY-PLQXJYEYSA-N. The full InChI is InChI=1S/C30H51N3O/c1-6-9-16-31-17-19-32(20-18-31)29-11-10-27(33-22-24(4)34-25(5)23-33)21-28(29)26-12-14-30(7-2,8-3)15-13-26/h10-11,21,24-26H,6-9,12-20,22-23H2,1-5H3/t24-,25+.
What are the key properties of (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine has a molecular weight of 469.76 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 69220121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).