1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride

C29H48ClN3O — CID 23142866

IUPAC1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride
SMILESCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2=CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C29H47N3O.ClH/c1-7-12-30-15-17-32(18-16-30)27-9-8-24(31-13-10-25(33-6)11-14-31)19-26(27)23-20-28(2,3)22-29(4,5)21-23;/h8-9,19-20,25H,7,10-18,21-22H2,1-6H3;1H
InChIKeyIQOUKAGCLPIOER-UHFFFAOYSA-N
MW490.18 g/mol
LogP6.49
Rot. Bonds6

About 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride

1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride (PubChem CID 23142866) has the molecular formula C29H48ClN3O and a molecular weight of 490.18 g/mol. Its IUPAC name is 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride
PubChem CID23142866
Molecular FormulaC29H48ClN3O
Molecular Weight490.18 g/mol
Exact Mass489.35
IUPAC Name1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride
SMILESCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2=CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C29H47N3O.ClH/c1-7-12-30-15-17-32(18-16-30)27-9-8-24(31-13-10-25(33-6)11-14-31)19-26(27)23-20-28(2,3)22-29(4,5)21-23;/h8-9,19-20,25H,7,10-18,21-22H2,1-6H3;1H
InChIKeyIQOUKAGCLPIOER-UHFFFAOYSA-N
XLogP6.49
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.18
LogP ≤ 56.49
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 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride?
The IUPAC name of 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride (CID 23142866) is 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride.
What is the SMILES notation for 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride?
The canonical SMILES for 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride is CCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2=CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride?
The InChIKey is IQOUKAGCLPIOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O.ClH/c1-7-12-30-15-17-32(18-16-30)27-9-8-24(31-13-10-25(33-6)11-14-31)19-26(27)23-20-28(2,3)22-29(4,5)21-23;/h8-9,19-20,25H,7,10-18,21-22H2,1-6H3;1H.
What are the key properties of 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride?
1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride has a molecular weight of 490.18 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxypiperidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine;hydrochloride is sourced from PubChem (CID 23142866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).