1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine

C18H30N2O3S — CID 110413068

IUPAC1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
SMILESCOCCCN1C(C)CN(S(=O)(=O)Cc2ccccc2C)CC1C
InChIInChI=1S/C18H30N2O3S/c1-15-8-5-6-9-18(15)14-24(21,22)19-12-16(2)20(17(3)13-19)10-7-11-23-4/h5-6,8-9,16-17H,7,10-14H2,1-4H3
InChIKeyQGEZUMCMBSODPN-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.26
Rot. Bonds7

About 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine

1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine (PubChem CID 110413068) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
PubChem CID110413068
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
SMILESCOCCCN1C(C)CN(S(=O)(=O)Cc2ccccc2C)CC1C
InChIInChI=1S/C18H30N2O3S/c1-15-8-5-6-9-18(15)14-24(21,22)19-12-16(2)20(17(3)13-19)10-7-11-23-4/h5-6,8-9,16-17H,7,10-14H2,1-4H3
InChIKeyQGEZUMCMBSODPN-UHFFFAOYSA-N
XLogP2.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine (CID 110413068) is 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine is COCCCN1C(C)CN(S(=O)(=O)Cc2ccccc2C)CC1C.
What is the InChIKey of 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine?
The InChIKey is QGEZUMCMBSODPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-15-8-5-6-9-18(15)14-24(21,22)19-12-16(2)20(17(3)13-19)10-7-11-23-4/h5-6,8-9,16-17H,7,10-14H2,1-4H3.
What are the key properties of 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine?
1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine has a molecular weight of 354.52 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 110413068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).