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

C28H48ClN3O — CID 23142311

IUPAC4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCOCC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C28H47N3O.ClH/c1-6-7-10-29-11-13-31(14-12-29)26-9-8-24(30-15-17-32-18-16-30)19-25(26)23-20-27(2,3)22-28(4,5)21-23;/h8-9,19,23H,6-7,10-18,20-22H2,1-5H3;1H
InChIKeyMMHZZZYVESACDY-UHFFFAOYSA-N
MW478.17 g/mol
LogP6.19
Rot. Bonds6

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

4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride (PubChem CID 23142311) has the molecular formula C28H48ClN3O and a molecular weight of 478.17 g/mol. Its IUPAC name is 4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
PubChem CID23142311
Molecular FormulaC28H48ClN3O
Molecular Weight478.17 g/mol
Exact Mass477.35
IUPAC Name4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCOCC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C28H47N3O.ClH/c1-6-7-10-29-11-13-31(14-12-29)26-9-8-24(30-15-17-32-18-16-30)19-25(26)23-20-27(2,3)22-28(4,5)21-23;/h8-9,19,23H,6-7,10-18,20-22H2,1-5H3;1H
InChIKeyMMHZZZYVESACDY-UHFFFAOYSA-N
XLogP6.19
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.17
LogP ≤ 56.19
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-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?
The IUPAC name of 4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride (CID 23142311) is 4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?
The canonical SMILES for 4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride is CCCCN1CCN(c2ccc(N3CCOCC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?
The InChIKey is MMHZZZYVESACDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O.ClH/c1-6-7-10-29-11-13-31(14-12-29)26-9-8-24(30-15-17-32-18-16-30)19-25(26)23-20-27(2,3)22-28(4,5)21-23;/h8-9,19,23H,6-7,10-18,20-22H2,1-5H3;1H.
What are the key properties of 4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride?
4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride has a molecular weight of 478.17 g/mol, XLogP of 6.19, 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-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride is sourced from PubChem (CID 23142311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).