8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane

C29H47N3O2 — CID 143370163

IUPAC8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCCCN1CCN(c2ccc(N3CCC4(CC3)OCCO4)cc2C2CCC(CC)CC2)CC1
InChIInChI=1S/C29H47N3O2/c1-3-5-14-30-17-19-32(20-18-30)28-11-10-26(23-27(28)25-8-6-24(4-2)7-9-25)31-15-12-29(13-16-31)33-21-22-34-29/h10-11,23-25H,3-9,12-22H2,1-2H3
InChIKeyPODGKZDAUIHMJH-UHFFFAOYSA-N
MW469.71 g/mol
LogP5.64
Rot. Bonds7

About 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 143370163) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID143370163
Molecular FormulaC29H47N3O2
Molecular Weight469.71 g/mol
Exact Mass469.37
IUPAC Name8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCCCN1CCN(c2ccc(N3CCC4(CC3)OCCO4)cc2C2CCC(CC)CC2)CC1
InChIInChI=1S/C29H47N3O2/c1-3-5-14-30-17-19-32(20-18-30)28-11-10-26(23-27(28)25-8-6-24(4-2)7-9-25)31-15-12-29(13-16-31)33-21-22-34-29/h10-11,23-25H,3-9,12-22H2,1-2H3
InChIKeyPODGKZDAUIHMJH-UHFFFAOYSA-N
XLogP5.64
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane with MolForge

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Related Compounds

1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine
CID 23142252
4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]morpholine
CID 23141587
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23142251
4-[4-(4-butylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]-2,6-dimethylmorpholine
CID 69220213
1-butyl-4-[4-(4-methoxypiperidin-1-yl)-2-spiro[2.5]octan-6-ylphenyl]piperazine
CID 23142123
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141550
1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one
CID 58767818
(2S,6R)-4-[4-(4-butylpiperazin-1-yl)-3-(4,4-diethylcyclohexyl)phenyl]-2,6-dimethylmorpholine
CID 69220121
4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
CID 23142311
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-propan-2-yloxypiperidin-1-yl)phenyl]piperazine;hydrochloride
CID 23141710
1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 58767702

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 143370163) is 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane is CCCCN1CCN(c2ccc(N3CCC4(CC3)OCCO4)cc2C2CCC(CC)CC2)CC1.
What is the InChIKey of 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is PODGKZDAUIHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O2/c1-3-5-14-30-17-19-32(20-18-30)28-11-10-26(23-27(28)25-8-6-24(4-2)7-9-25)31-15-12-29(13-16-31)33-21-22-34-29/h10-11,23-25H,3-9,12-22H2,1-2H3.
What are the key properties of 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 469.71 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-butylpiperazin-1-yl)-3-(4-ethylcyclohexyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 143370163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).