4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine

C28H45N3O — CID 69220213

IUPAC4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine
SMILESCCCCN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H45N3O/c1-4-5-14-29-15-17-30(18-16-29)27-7-6-25(31-20-22(2)32-23(3)21-31)19-26(27)24-8-10-28(11-9-24)12-13-28/h6-7,19,22-24H,4-5,8-18,20-21H2,1-3H3
InChIKeyLXFADUBDRGUERO-UHFFFAOYSA-N
MW439.69 g/mol
LogP5.66
Rot. Bonds6

About 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine

4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine (PubChem CID 69220213) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine
PubChem CID69220213
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine
SMILESCCCCN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H45N3O/c1-4-5-14-29-15-17-30(18-16-29)27-7-6-25(31-20-22(2)32-23(3)21-31)19-26(27)24-8-10-28(11-9-24)12-13-28/h6-7,19,22-24H,4-5,8-18,20-21H2,1-3H3
InChIKeyLXFADUBDRGUERO-UHFFFAOYSA-N
XLogP5.66
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride
CID 23142152
(2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine
CID 69220121
2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine
CID 23142147
(2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine
CID 69218840
1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
CID 23142123
4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride
CID 23141950
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine
CID 23142252
1-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]-4-pentylpiperazine;hydrochloride
CID 23142086
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23142251
4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]morpholine
CID 23141587
8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 143370163
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141550

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine (CID 69220213) is 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine is CCCCN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC3(CC2)CC3)CC1.
What is the InChIKey of 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine?
The InChIKey is LXFADUBDRGUERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O/c1-4-5-14-29-15-17-30(18-16-29)27-7-6-25(31-20-22(2)32-23(3)21-31)19-26(27)24-8-10-28(11-9-24)12-13-28/h6-7,19,22-24H,4-5,8-18,20-21H2,1-3H3.
What are the key properties of 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine?
4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine has a molecular weight of 439.69 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 69220213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).