1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one

C18H27N3O — CID 138383037

IUPAC1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one
SMILESCc1ccc(N2CCN(CC3CCC(=O)N(C)C3)CC2)cc1
InChIInChI=1S/C18H27N3O/c1-15-3-6-17(7-4-15)21-11-9-20(10-12-21)14-16-5-8-18(22)19(2)13-16/h3-4,6-7,16H,5,8-14H2,1-2H3
InChIKeyHNYPBHPFUCOBAE-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.99
Rot. Bonds3

About 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one

1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one (PubChem CID 138383037) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one
PubChem CID138383037
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one
SMILESCc1ccc(N2CCN(CC3CCC(=O)N(C)C3)CC2)cc1
InChIInChI=1S/C18H27N3O/c1-15-3-6-17(7-4-15)21-11-9-20(10-12-21)14-16-5-8-18(22)19(2)13-16/h3-4,6-7,16H,5,8-14H2,1-2H3
InChIKeyHNYPBHPFUCOBAE-UHFFFAOYSA-N
XLogP1.99
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
1-methyl-5-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]piperidin-2-one
CID 126894474
5-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-methylpiperidin-2-one
CID 139599572
3-cyclopentyl-7-[4-[(1-methyl-6-oxopiperidin-3-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898477
1-methyl-5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]piperidin-2-one
CID 138808942
5-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpiperidin-2-one
CID 126896557
1-methyl-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]piperidin-2-one
CID 138808378
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methylpiperidin-2-one
CID 138810002
2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 171429485
4-[(1-methyl-6-oxopiperidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 138382775
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
5-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-1-methylpiperidin-2-one
CID 126890686

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one?
The IUPAC name of 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one (CID 138383037) is 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one is Cc1ccc(N2CCN(CC3CCC(=O)N(C)C3)CC2)cc1.
What is the InChIKey of 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one?
The InChIKey is HNYPBHPFUCOBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15-3-6-17(7-4-15)21-11-9-20(10-12-21)14-16-5-8-18(22)19(2)13-16/h3-4,6-7,16H,5,8-14H2,1-2H3.
What are the key properties of 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one?
1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one has a molecular weight of 301.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one is sourced from PubChem (CID 138383037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).