3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one

C21H27N3O3 — CID 70709388

IUPAC3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3c(C)cc(C)[nH]c3=O)CC2(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-14-12-15(2)22-19(25)18(14)20(26)23-10-11-24(21(3,4)13-23)16-6-8-17(27-5)9-7-16/h6-9,12H,10-11,13H2,1-5H3,(H,22,25)
InChIKeyLWJNDQFHEIXBKS-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.74
Rot. Bonds3

About 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one

3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 70709388) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID70709388
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3c(C)cc(C)[nH]c3=O)CC2(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-14-12-15(2)22-19(25)18(14)20(26)23-10-11-24(21(3,4)13-23)16-6-8-17(27-5)9-7-16/h6-9,12H,10-11,13H2,1-5H3,(H,22,25)
InChIKeyLWJNDQFHEIXBKS-UHFFFAOYSA-N
XLogP2.74
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 70752683
5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136890092
[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 70770006
4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
CID 56705242
(2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid
CID 126432592
4-(4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 82089759
(2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone
CID 70722230
3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
CID 70752830
6-[4-(3-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]piperazin-2-one
CID 56874761
4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one
CID 70717090
(2-hydroxy-4-methoxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63619887
5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 70788614

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (CID 70709388) is 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is COc1ccc(N2CCN(C(=O)c3c(C)cc(C)[nH]c3=O)CC2(C)C)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is LWJNDQFHEIXBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-12-15(2)22-19(25)18(14)20(26)23-10-11-24(21(3,4)13-23)16-6-8-17(27-5)9-7-16/h6-9,12H,10-11,13H2,1-5H3,(H,22,25).
What are the key properties of 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 369.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 70709388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).