(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

C22H31N3O3 — CID 24791458

IUPAC(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)OCCO1
InChIInChI=1S/C22H31N3O3/c1-17-6-3-4-8-20(17)24-12-10-23(11-13-24)19-7-5-9-25(16-19)22(26)21-18(2)27-14-15-28-21/h3-4,6,8,19H,5,7,9-16H2,1-2H3
InChIKeyYMQARPIRBCAXTM-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.39
Rot. Bonds3

About (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24791458) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24791458
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)OCCO1
InChIInChI=1S/C22H31N3O3/c1-17-6-3-4-8-20(17)24-12-10-23(11-13-24)19-7-5-9-25(16-19)22(26)21-18(2)27-14-15-28-21/h3-4,6,8,19H,5,7,9-16H2,1-2H3
InChIKeyYMQARPIRBCAXTM-UHFFFAOYSA-N
XLogP2.39
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 24791458) is (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is CC1=C(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)OCCO1.
What is the InChIKey of (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is YMQARPIRBCAXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-17-6-3-4-8-20(17)24-12-10-23(11-13-24)19-7-5-9-25(16-19)22(26)21-18(2)27-14-15-28-21/h3-4,6,8,19H,5,7,9-16H2,1-2H3.
What are the key properties of (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 385.51 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24791458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).