4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride

C27H46ClN3O — CID 23141652

IUPAC4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
SMILESCCCN1CCN(c2ccc(N3CCOCC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C27H45N3O.ClH/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;/h7-8,18,22H,6,9-17,19-21H2,1-5H3;1H
InChIKeySZLKKUSIUKTWAT-UHFFFAOYSA-N
MW464.14 g/mol
LogP5.80
Rot. Bonds5

About 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride

4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride (PubChem CID 23141652) has the molecular formula C27H46ClN3O and a molecular weight of 464.14 g/mol. Its IUPAC name is 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
PubChem CID23141652
Molecular FormulaC27H46ClN3O
Molecular Weight464.14 g/mol
Exact Mass463.33
IUPAC Name4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
SMILESCCCN1CCN(c2ccc(N3CCOCC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C27H45N3O.ClH/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;/h7-8,18,22H,6,9-17,19-21H2,1-5H3;1H
InChIKeySZLKKUSIUKTWAT-UHFFFAOYSA-N
XLogP5.80
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.14
LogP ≤ 55.80
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-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?
The IUPAC name of 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride (CID 23141652) is 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?
The canonical SMILES for 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride is CCCN1CCN(c2ccc(N3CCOCC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?
The InChIKey is SZLKKUSIUKTWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O.ClH/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;/h7-8,18,22H,6,9-17,19-21H2,1-5H3;1H.
What are the key properties of 4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?
4-[4-(4-propylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride has a molecular weight of 464.14 g/mol, XLogP of 5.80, 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-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride is sourced from PubChem (CID 23141652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).