1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine

C28H45N3O — CID 23142123

IUPAC1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H45N3O/c1-3-4-15-29-18-20-31(21-19-29)27-6-5-24(30-16-9-25(32-2)10-17-30)22-26(27)23-7-11-28(12-8-23)13-14-28/h5-6,22-23,25H,3-4,7-21H2,1-2H3
InChIKeyGWASGUSAJCXYPA-UHFFFAOYSA-N
MW439.69 g/mol
LogP5.66
Rot. Bonds7

About 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine

1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine (PubChem CID 23142123) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
PubChem CID23142123
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H45N3O/c1-3-4-15-29-18-20-31(21-19-29)27-6-5-24(30-16-9-25(32-2)10-17-30)22-26(27)23-7-11-28(12-8-23)13-14-28/h5-6,22-23,25H,3-4,7-21H2,1-2H3
InChIKeyGWASGUSAJCXYPA-UHFFFAOYSA-N
XLogP5.66
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

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-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141550
1-(2-methoxyethyl)-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine
CID 23143101
4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine
CID 69220213
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141710
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine
CID 23142252
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23142251
1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141658
1-(2-methoxyethyl)-4-(4-piperidin-1-yl-2-spiro[2.5]octan-6-ylphenyl)piperazine
CID 23142219
4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]morpholine
CID 23141587
1-butyl-4-[2-(4-tert-butylcyclohexyl)-4-[4-(2-methoxyethoxy)piperidin-1-yl]phenyl]piperazine;hydrochloride
CID 68977142
8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 143370163

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine?
The IUPAC name of 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine (CID 23142123) is 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine.
What is the SMILES notation for 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine?
The canonical SMILES for 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine is CCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2CCC3(CC2)CC3)CC1.
What is the InChIKey of 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine?
The InChIKey is GWASGUSAJCXYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O/c1-3-4-15-29-18-20-31(21-19-29)27-6-5-24(30-16-9-25(32-2)10-17-30)22-26(27)23-7-11-28(12-8-23)13-14-28/h5-6,22-23,25H,3-4,7-21H2,1-2H3.
What are the key properties of 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine?
1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine has a molecular weight of 439.69 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine is sourced from PubChem (CID 23142123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).