4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine

C27H43N3O — CID 11189482

IUPAC4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine
SMILESCCCN1CCN(c2ccc(N3CCOCC3)cc2C2=CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C27H43N3O/c1-6-9-28-10-12-30(13-11-28)25-8-7-23(29-14-16-31-17-15-29)18-24(25)22-19-26(2,3)21-27(4,5)20-22/h7-8,18-19H,6,9-17,20-21H2,1-5H3
InChIKeyGJVTVWAPHHBLFR-UHFFFAOYSA-N
MW425.66 g/mol
LogP5.28
Rot. Bonds5

About 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine

4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine (PubChem CID 11189482) has the molecular formula C27H43N3O and a molecular weight of 425.66 g/mol. Its IUPAC name is 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine
PubChem CID11189482
Molecular FormulaC27H43N3O
Molecular Weight425.66 g/mol
Exact Mass425.34
IUPAC Name4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine
SMILESCCCN1CCN(c2ccc(N3CCOCC3)cc2C2=CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C27H43N3O/c1-6-9-28-10-12-30(13-11-28)25-8-7-23(29-14-16-31-17-15-29)18-24(25)22-19-26(2,3)21-27(4,5)20-22/h7-8,18-19H,6,9-17,20-21H2,1-5H3
InChIKeyGJVTVWAPHHBLFR-UHFFFAOYSA-N
XLogP5.28
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine (CID 11189482) is 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine is CCCN1CCN(c2ccc(N3CCOCC3)cc2C2=CC(C)(C)CC(C)(C)C2)CC1.
What is the InChIKey of 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine?
The InChIKey is GJVTVWAPHHBLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O/c1-6-9-28-10-12-30(13-11-28)25-8-7-23(29-14-16-31-17-15-29)18-24(25)22-19-26(2,3)21-27(4,5)20-22/h7-8,18-19H,6,9-17,20-21H2,1-5H3.
What are the key properties of 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine?
4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine has a molecular weight of 425.66 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]morpholine is sourced from PubChem (CID 11189482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).