4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride

C27H46ClN3O2 — CID 23141950

IUPAC4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride
SMILESCOCCN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC(C)(C)CC2)CC1.Cl
InChIInChI=1S/C27H45N3O2.ClH/c1-21-19-30(20-22(2)32-21)24-6-7-26(29-14-12-28(13-15-29)16-17-31-5)25(18-24)23-8-10-27(3,4)11-9-23;/h6-7,18,21-23H,8-17,19-20H2,1-5H3;1H
InChIKeyGHABLSWODBDAHE-UHFFFAOYSA-N
MW480.14 g/mol
LogP5.17
Rot. Bonds6

About 4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride

4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride (PubChem CID 23141950) has the molecular formula C27H46ClN3O2 and a molecular weight of 480.14 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride.

Molecular Properties

Compound Name4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride
PubChem CID23141950
Molecular FormulaC27H46ClN3O2
Molecular Weight480.14 g/mol
Exact Mass479.33
IUPAC Name4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride
SMILESCOCCN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC(C)(C)CC2)CC1.Cl
InChIInChI=1S/C27H45N3O2.ClH/c1-21-19-30(20-22(2)32-21)24-6-7-26(29-14-12-28(13-15-29)16-17-31-5)25(18-24)23-8-10-27(3,4)11-9-23;/h6-7,18,21-23H,8-17,19-20H2,1-5H3;1H
InChIKeyGHABLSWODBDAHE-UHFFFAOYSA-N
XLogP5.17
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.14
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride?
The IUPAC name of 4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride (CID 23141950) is 4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride.
What is the SMILES notation for 4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride?
The canonical SMILES for 4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride is COCCN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC(C)(C)CC2)CC1.Cl.
What is the InChIKey of 4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride?
The InChIKey is GHABLSWODBDAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O2.ClH/c1-21-19-30(20-22(2)32-21)24-6-7-26(29-14-12-28(13-15-29)16-17-31-5)25(18-24)23-8-10-27(3,4)11-9-23;/h6-7,18,21-23H,8-17,19-20H2,1-5H3;1H.
What are the key properties of 4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride?
4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride has a molecular weight of 480.14 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine;hydrochloride is sourced from PubChem (CID 23141950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).